dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine

C126H155BrCl2IK2N15O19S3 — CID 158770349

IUPACdipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine
SMILESC1CSCCN1.CC#N.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCCl)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCI)c2ccccc12.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCS(=O)CC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.ClCCBr.Nc1ccc(OCCN2CCS(=O)CC2)c2ccccc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C31H37N5O3S.C21H23N3O2.C17H20ClNO3.C17H20INO3.C16H20N2O2S.C15H17NO3.C4H9NS.C2H4BrCl.C2H3N.CH2O3.2K.H/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17;2*1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;17-15-5-6-16(14-4-2-1-3-13(14)15)20-10-7-18-8-11-21(19)12-9-18;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-3-6-4-2-5-1;3-1-2-4;1-2-3;2-1-4-3;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);5-14H,1-4H3,(H,22,25);2*4-9H,10-11H2,1-3H3,(H,19,20);1-6H,7-12,17H2;4-9,17H,1-3H3,(H,16,18);5H,1-4H2;1-2H2;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1
InChIKeyJAFIWOHTPXHAJA-UHFFFAOYSA-M
MW2635.82 g/mol
LogP21.40
Rot. Bonds25

About dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine

dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine (PubChem CID 158770349) has the molecular formula C126H155BrCl2IK2N15O19S3 and a molecular weight of 2635.82 g/mol. Its IUPAC name is dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine.

Molecular Properties

Compound Namedipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine
PubChem CID158770349
Molecular FormulaC126H155BrCl2IK2N15O19S3
Molecular Weight2635.82 g/mol
Exact Mass2631.77
IUPAC Namedipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine
SMILESC1CSCCN1.CC#N.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCCl)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCI)c2ccccc12.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCS(=O)CC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.ClCCBr.Nc1ccc(OCCN2CCS(=O)CC2)c2ccccc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C31H37N5O3S.C21H23N3O2.C17H20ClNO3.C17H20INO3.C16H20N2O2S.C15H17NO3.C4H9NS.C2H4BrCl.C2H3N.CH2O3.2K.H/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17;2*1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;17-15-5-6-16(14-4-2-1-3-13(14)15)20-10-7-18-8-11-21(19)12-9-18;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-3-6-4-2-5-1;3-1-2-4;1-2-3;2-1-4-3;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);5-14H,1-4H3,(H,22,25);2*4-9H,10-11H2,1-3H3,(H,19,20);1-6H,7-12,17H2;4-9,17H,1-3H3,(H,16,18);5H,1-4H2;1-2H2;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1
InChIKeyJAFIWOHTPXHAJA-UHFFFAOYSA-M
XLogP21.40
TPSA439.06 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms169
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002635.82
LogP ≤ 521.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine?
The IUPAC name of dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine (CID 158770349) is dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine.
What is the SMILES notation for dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine?
The canonical SMILES for dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine is C1CSCCN1.CC#N.CC(C)(C)OC(=O)Nc1ccc(O)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCCl)c2ccccc12.CC(C)(C)OC(=O)Nc1ccc(OCCI)c2ccccc12.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCS(=O)CC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.ClCCBr.Nc1ccc(OCCN2CCS(=O)CC2)c2ccccc12.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine?
The InChIKey is JAFIWOHTPXHAJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N5O3S.C21H23N3O2.C17H20ClNO3.C17H20INO3.C16H20N2O2S.C15H17NO3.C4H9NS.C2H4BrCl.C2H3N.CH2O3.2K.H/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17;2*1-17(2,3)22-16(20)19-14-8-9-15(21-11-10-18)13-7-5-4-6-12(13)14;17-15-5-6-16(14-4-2-1-3-13(14)15)20-10-7-18-8-11-21(19)12-9-18;1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12;1-3-6-4-2-5-1;3-1-2-4;1-2-3;2-1-4-3;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);5-14H,1-4H3,(H,22,25);2*4-9H,10-11H2,1-3H3,(H,19,20);1-6H,7-12,17H2;4-9,17H,1-3H3,(H,16,18);5H,1-4H2;1-2H2;1H3;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine?
dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine has a molecular weight of 2635.82 g/mol, XLogP of 21.40, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;1-bromo-2-chloroethane;tert-butyl N-[4-(2-chloroethoxy)naphthalen-1-yl]carbamate;tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate;tert-butyl N-[4-(2-iodoethoxy)naphthalen-1-yl]carbamate;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-yl]urea;hydride;oxido formate;4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]naphthalen-1-amine;phenyl N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate;thiomorpholine is sourced from PubChem (CID 158770349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).