propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C31H37N3O5S2 — CID 155115427

IUPACpropan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4ccc5occc5c4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C31H37N3O5S2/c1-19(2)39-30(35)33-24-10-6-20(7-11-24)29-32-18-27(40-29)25-12-8-22(17-28(25)41(36,37)34-31(3,4)5)21-9-13-26-23(16-21)14-15-38-26/h8-9,12-20,24,34H,6-7,10-11H2,1-5H3,(H,33,35)
InChIKeyTZGMVNPIIXCSHW-UHFFFAOYSA-N
MW595.79 g/mol
LogP7.46
Rot. Bonds7

About propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155115427) has the molecular formula C31H37N3O5S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID155115427
Molecular FormulaC31H37N3O5S2
Molecular Weight595.79 g/mol
Exact Mass595.22
IUPAC Namepropan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4ccc5occc5c4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C31H37N3O5S2/c1-19(2)39-30(35)33-24-10-6-20(7-11-24)29-32-18-27(40-29)25-12-8-22(17-28(25)41(36,37)34-31(3,4)5)21-9-13-26-23(16-21)14-15-38-26/h8-9,12-20,24,34H,6-7,10-11H2,1-5H3,(H,33,35)
InChIKeyTZGMVNPIIXCSHW-UHFFFAOYSA-N
XLogP7.46
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115417
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(6-cyano-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115435
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115440
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115312
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
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
propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262783
tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
CID 166513638
[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
CID 154976441
N-tert-butyl-2-methyl-5-(3-methylbutoxy)benzenesulfonamide;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 157370403
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155115427) is propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4ccc5occc5c4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.
What is the InChIKey of propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is TZGMVNPIIXCSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S2/c1-19(2)39-30(35)33-24-10-6-20(7-11-24)29-32-18-27(40-29)25-12-8-22(17-28(25)41(36,37)34-31(3,4)5)21-9-13-26-23(16-21)14-15-38-26/h8-9,12-20,24,34H,6-7,10-11H2,1-5H3,(H,33,35).
What are the key properties of propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 595.79 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155115427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).