2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C56H86N10O9S4 — CID 159352748

IUPAC2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)C=O.CCNS(=O)(=O)c1cc(NC2CN(CC(C)C)C2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(NC2CNC2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C28H43N5O4S2.C24H35N5O4S2.C4H8O/c1-6-30-39(35,36)26-13-22(31-23-16-33(17-23)15-18(2)3)11-12-24(26)25-14-29-27(38-25)20-7-9-21(10-8-20)32-28(34)37-19(4)5;1-4-27-35(31,32)22-11-18(28-19-12-25-13-19)9-10-20(22)21-14-26-23(34-21)16-5-7-17(8-6-16)29-24(30)33-15(2)3;1-4(2)3-5/h11-14,18-21,23,30-31H,6-10,15-17H2,1-5H3,(H,32,34);9-11,14-17,19,25,27-28H,4-8,12-13H2,1-3H3,(H,29,30);3-4H,1-2H3
InChIKeyLHNOMHNAIVRIOI-UHFFFAOYSA-N
MW1171.63 g/mol
LogP9.52
Rot. Bonds21

About 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 159352748) has the molecular formula C56H86N10O9S4 and a molecular weight of 1171.63 g/mol. Its IUPAC name is 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID159352748
Molecular FormulaC56H86N10O9S4
Molecular Weight1171.63 g/mol
Exact Mass1170.55
IUPAC Name2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)C=O.CCNS(=O)(=O)c1cc(NC2CN(CC(C)C)C2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(NC2CNC2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C28H43N5O4S2.C24H35N5O4S2.C4H8O/c1-6-30-39(35,36)26-13-22(31-23-16-33(17-23)15-18(2)3)11-12-24(26)25-14-29-27(38-25)20-7-9-21(10-8-20)32-28(34)37-19(4)5;1-4-27-35(31,32)22-11-18(28-19-12-25-13-19)9-10-20(22)21-14-26-23(34-21)16-5-7-17(8-6-16)29-24(30)33-15(2)3;1-4(2)3-5/h11-14,18-21,23,30-31H,6-10,15-17H2,1-5H3,(H,32,34);9-11,14-17,19,25,27-28H,4-8,12-13H2,1-3H3,(H,29,30);3-4H,1-2H3
InChIKeyLHNOMHNAIVRIOI-UHFFFAOYSA-N
XLogP9.52
TPSA251.18 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001171.63
LogP ≤ 59.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100754
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
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propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100702
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
5-methylpyridazin-3-amine;propan-2-yl N-[4-[5-[4-bromo-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methylpyridazin-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 158006819
2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 159184710
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
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propan-2-yl N-[4-[5-[4-(1H-imidazol-2-ylamino)-2-sulfamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100749
propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262013
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 159352748) is 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)C=O.CCNS(=O)(=O)c1cc(NC2CN(CC(C)C)C2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(NC2CNC2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.
What is the InChIKey of 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is LHNOMHNAIVRIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4S2.C24H35N5O4S2.C4H8O/c1-6-30-39(35,36)26-13-22(31-23-16-33(17-23)15-18(2)3)11-12-24(26)25-14-29-27(38-25)20-7-9-21(10-8-20)32-28(34)37-19(4)5;1-4-27-35(31,32)22-11-18(28-19-12-25-13-19)9-10-20(22)21-14-26-23(34-21)16-5-7-17(8-6-16)29-24(30)33-15(2)3;1-4(2)3-5/h11-14,18-21,23,30-31H,6-10,15-17H2,1-5H3,(H,32,34);9-11,14-17,19,25,27-28H,4-8,12-13H2,1-3H3,(H,29,30);3-4H,1-2H3.
What are the key properties of 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 1171.63 g/mol, XLogP of 9.52, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 159352748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).