dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C55H67ClK2N8O15S4 — CID 158764196

IUPACdipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCOC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCCCl)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C27H33ClN4O6S2.C27H32N4O6S2.CH2O3.2K.H/c1-17(2)38-26(34)30-19-9-7-18(8-10-19)24-29-16-22(39-24)21-12-11-20(31-25(33)37-14-6-13-28)15-23(21)40(35,36)32-27(3,4)5;1-17(2)37-25(32)29-19-9-7-18(8-10-19)24-28-16-22(38-24)21-12-11-20(31-13-6-14-36-26(31)33)15-23(21)39(34,35)30-27(3,4)5;2-1-4-3;;;/h7-12,15-17,32H,6,13-14H2,1-5H3,(H,30,34)(H,31,33);7-12,15-17,30H,6,13-14H2,1-5H3,(H,29,32);1,3H;;;/q;;;2*+1;-1/p-1
InChIKeyLOTMRNCLDZUKSZ-UHFFFAOYSA-M
MW1322.10 g/mol
LogP5.10
Rot. Bonds18

About dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 158764196) has the molecular formula C55H67ClK2N8O15S4 and a molecular weight of 1322.10 g/mol. Its IUPAC name is dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namedipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID158764196
Molecular FormulaC55H67ClK2N8O15S4
Molecular Weight1322.10 g/mol
Exact Mass1320.26
IUPAC Namedipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCOC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCCCl)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C27H33ClN4O6S2.C27H32N4O6S2.CH2O3.2K.H/c1-17(2)38-26(34)30-19-9-7-18(8-10-19)24-29-16-22(39-24)21-12-11-20(31-25(33)37-14-6-13-28)15-23(21)40(35,36)32-27(3,4)5;1-17(2)37-25(32)29-19-9-7-18(8-10-19)24-28-16-22(38-24)21-12-11-20(31-13-6-14-36-26(31)33)15-23(21)39(34,35)30-27(3,4)5;2-1-4-3;;;/h7-12,15-17,32H,6,13-14H2,1-5H3,(H,30,34)(H,31,33);7-12,15-17,30H,6,13-14H2,1-5H3,(H,29,32);1,3H;;;/q;;;2*+1;-1/p-1
InChIKeyLOTMRNCLDZUKSZ-UHFFFAOYSA-M
XLogP5.10
TPSA312.01 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.10
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dicesium;N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide;N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-4-chlorobutanamide;hydride;oxido formate
CID 160557878
tert-butyl (2S)-2-[[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 137411792
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539257
ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137411908
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411819
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411969
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
CID 157355184
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 137408568
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539258
1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea
CID 137412027
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 159493314

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 158764196) is dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCOC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCCCl)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is LOTMRNCLDZUKSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33ClN4O6S2.C27H32N4O6S2.CH2O3.2K.H/c1-17(2)38-26(34)30-19-9-7-18(8-10-19)24-29-16-22(39-24)21-12-11-20(31-25(33)37-14-6-13-28)15-23(21)40(35,36)32-27(3,4)5;1-17(2)37-25(32)29-19-9-7-18(8-10-19)24-28-16-22(38-24)21-12-11-20(31-13-6-14-36-26(31)33)15-23(21)39(34,35)30-27(3,4)5;2-1-4-3;;;/h7-12,15-17,32H,6,13-14H2,1-5H3,(H,30,34)(H,31,33);7-12,15-17,30H,6,13-14H2,1-5H3,(H,29,32);1,3H;;;/q;;;2*+1;-1/p-1.
What are the key properties of dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 1322.10 g/mol, XLogP of 5.10, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;oxido formate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-chloropropoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 158764196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).