N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide

C24H23Cl2FN4O3S — CID 98303138

IUPACN-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C24H23Cl2FN4O3S/c25-14-5-8-16(9-6-14)34-12-22-29-21(13-35-22)23(32)30-19-3-1-2-4-20(19)31-24(33)28-15-7-10-18(27)17(26)11-15/h5-11,13,19-20H,1-4,12H2,(H,30,32)(H2,28,31,33)/t19-,20+/m0/s1
InChIKeyPPIVNGPFWVWFBX-VQTJNVASSA-N
MW537.44 g/mol
LogP6.03
Rot. Bonds7

About N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 98303138) has the molecular formula C24H23Cl2FN4O3S and a molecular weight of 537.44 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID98303138
Molecular FormulaC24H23Cl2FN4O3S
Molecular Weight537.44 g/mol
Exact Mass536.09
IUPAC NameN-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C24H23Cl2FN4O3S/c25-14-5-8-16(9-6-14)34-12-22-29-21(13-35-22)23(32)30-19-3-1-2-4-20(19)31-24(33)28-15-7-10-18(27)17(26)11-15/h5-11,13,19-20H,1-4,12H2,(H,30,32)(H2,28,31,33)/t19-,20+/m0/s1
InChIKeyPPIVNGPFWVWFBX-VQTJNVASSA-N
XLogP6.03
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide 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

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014820
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 42880049
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014794
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106412
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445
N-[(1S,2R)-2-[(3,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014996
N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 98303138) is N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PPIVNGPFWVWFBX-VQTJNVASSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O3S/c25-14-5-8-16(9-6-14)34-12-22-29-21(13-35-22)23(32)30-19-3-1-2-4-20(19)31-24(33)28-15-7-10-18(27)17(26)11-15/h5-11,13,19-20H,1-4,12H2,(H,30,32)(H2,28,31,33)/t19-,20+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.44 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98303138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).