[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C23H32N4O5S2 — CID 155100811

IUPAC[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESCC(=O)NCc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H32N4O5S2/c1-14(28)24-12-15-5-10-18(20(11-15)34(31,32)27-23(2,3)4)19-13-25-21(33-19)16-6-8-17(9-7-16)26-22(29)30/h5,10-11,13,16-17,26-27H,6-9,12H2,1-4H3,(H,24,28)(H,29,30)
InChIKeyZEQPEMCOLARMRH-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.82
Rot. Bonds7

About [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 155100811) has the molecular formula C23H32N4O5S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
PubChem CID155100811
Molecular FormulaC23H32N4O5S2
Molecular Weight508.67 g/mol
Exact Mass508.18
IUPAC Name[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESCC(=O)NCc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H32N4O5S2/c1-14(28)24-12-15-5-10-18(20(11-15)34(31,32)27-23(2,3)4)19-13-25-21(33-19)16-6-8-17(9-7-16)26-22(29)30/h5,10-11,13,16-17,26-27H,6-9,12H2,1-4H3,(H,24,28)(H,29,30)
InChIKeyZEQPEMCOLARMRH-UHFFFAOYSA-N
XLogP3.82
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[2-(tert-butylsulfamoyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743
[4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100759
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
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-[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-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115417
[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl] N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155425821
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)-4-(6-cyano-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115435
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
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
propan-2-yl N-[4-[5-[4-[benzylcarbamoyl(methyl)amino]-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 176872106

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 155100811) is [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is CC(=O)NCc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The InChIKey is ZEQPEMCOLARMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S2/c1-14(28)24-12-15-5-10-18(20(11-15)34(31,32)27-23(2,3)4)19-13-25-21(33-19)16-6-8-17(9-7-16)26-22(29)30/h5,10-11,13,16-17,26-27H,6-9,12H2,1-4H3,(H,24,28)(H,29,30).
What are the key properties of [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 508.67 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 155100811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).