propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

C25H31F3N4O5S — CID 169263388

IUPACpropan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O5S/c1-13(2)36-23(34)30-16-7-5-15(6-8-16)21-29-12-20(38-21)18-10-9-17(31-24(35)37-14(3)4)11-19(18)32-22(33)25(26,27)28/h9-16H,5-8H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFMUMHXUGNUVXSA-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.43
Rot. Bonds7

About propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (PubChem CID 169263388) has the molecular formula C25H31F3N4O5S and a molecular weight of 556.61 g/mol. Its IUPAC name is propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
PubChem CID169263388
Molecular FormulaC25H31F3N4O5S
Molecular Weight556.61 g/mol
Exact Mass556.20
IUPAC Namepropan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N4O5S/c1-13(2)36-23(34)30-16-7-5-15(6-8-16)21-29-12-20(38-21)18-10-9-17(31-24(35)37-14(3)4)11-19(18)32-22(33)25(26,27)28/h9-16H,5-8H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyFMUMHXUGNUVXSA-UHFFFAOYSA-N
XLogP6.43
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Emzadirib
CID 137542570
N-[(S)-3-(3-Fluoro-4-thiazol-5-yl-phenyl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide
CID 476961
N-[[(5S)-3-[4-(2-acetylthiazol-5-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476962
Piperidin-4-ylmethyl 2-(1,3-thiazol-2-yl)phenylcarbamate trifluoroacetate
CID 10094266
Methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52936142
N-[[(5S)-3-[3-fluoro-4-[4-[3-(1,3-thiazol-2-yl)propyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045539
[3,3-Dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate
CID 66609602
t-Butyl (2-(5-(4-(3-(2,4,5-trifluorophenyl)ureido)phenyl)thiazol-2-yl)ethyl)carbamate
CID 66609603
t-Butyl (2-(5-(4-(3-(3,5-difluorophenyl)ureido)phenyl)thiazol-2-yl)ethyl)carbamate
CID 66609896
2-[5-[4-[(2,4,5-Trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl carbamate
CID 68298009
2-[5-[4-[(3,5-Difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl carbamate
CID 68298018
2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
CID 123768567

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (CID 169263388) is propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(NC(=O)C(F)(F)F)c1.
What is the InChIKey of propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The InChIKey is FMUMHXUGNUVXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O5S/c1-13(2)36-23(34)30-16-7-5-15(6-8-16)21-29-12-20(38-21)18-10-9-17(31-24(35)37-14(3)4)11-19(18)32-22(33)25(26,27)28/h9-16H,5-8H2,1-4H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate has a molecular weight of 556.61 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is sourced from PubChem (CID 169263388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).