[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C24H25ClN4O3S — CID 170312174

IUPAC[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3Cl)s2)CC1
InChIInChI=1S/C24H25ClN4O3S/c25-20-12-18(28-23(30)27-13-15-4-2-1-3-5-15)10-11-19(20)21-14-26-22(33-21)16-6-8-17(9-7-16)29-24(31)32/h1-5,10-12,14,16-17,29H,6-9,13H2,(H,31,32)(H2,27,28,30)
InChIKeyZTVSJOCSMZFTIC-UHFFFAOYSA-N
MW485.01 g/mol
LogP6.08
Rot. Bonds6

About [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 170312174) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
PubChem CID170312174
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3Cl)s2)CC1
InChIInChI=1S/C24H25ClN4O3S/c25-20-12-18(28-23(30)27-13-15-4-2-1-3-5-15)10-11-19(20)21-14-26-22(33-21)16-6-8-17(9-7-16)29-24(31)32/h1-5,10-12,14,16-17,29H,6-9,13H2,(H,31,32)(H2,27,28,30)
InChIKeyZTVSJOCSMZFTIC-UHFFFAOYSA-N
XLogP6.08
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 138462886
1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
CID 155429003
[(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-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155158279
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 170312191
[4-[5-[2-cyclopropylsulfonyl-4-(pyridin-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 175354308
[4-[5-[4-(acetamidomethyl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100811
propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
CID 138462642
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-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262765
[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 168724962
propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]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 N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
CID 163649025

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 170312174) is [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3Cl)s2)CC1.
What is the InChIKey of [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The InChIKey is ZTVSJOCSMZFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c25-20-12-18(28-23(30)27-13-15-4-2-1-3-5-15)10-11-19(20)21-14-26-22(33-21)16-6-8-17(9-7-16)29-24(31)32/h1-5,10-12,14,16-17,29H,6-9,13H2,(H,31,32)(H2,27,28,30).
What are the key properties of [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
[4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 485.01 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(benzylcarbamoylamino)-2-chlorophenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 170312174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).