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

C24H25ClN4O3S — CID 93014783

IUPAC2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C24H25ClN4O3S/c25-16-10-12-18(13-11-16)32-14-22-27-21(15-33-22)23(30)28-19-8-4-5-9-20(19)29-24(31)26-17-6-2-1-3-7-17/h1-3,6-7,10-13,15,19-20H,4-5,8-9,14H2,(H,28,30)(H2,26,29,31)/t19-,20+/m1/s1
InChIKeyFSQFMEDPFJOZRV-UXHICEINSA-N
MW485.01 g/mol
LogP5.24
Rot. Bonds7

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

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014783) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID93014783
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C24H25ClN4O3S/c25-16-10-12-18(13-11-16)32-14-22-27-21(15-33-22)23(30)28-19-8-4-5-9-20(19)29-24(31)26-17-6-2-1-3-7-17/h1-3,6-7,10-13,15,19-20H,4-5,8-9,14H2,(H,28,30)(H2,26,29,31)/t19-,20+/m1/s1
InChIKeyFSQFMEDPFJOZRV-UXHICEINSA-N
XLogP5.24
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014820
N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 98303138
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014794
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 42880049
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014458
N-[2-(naphthalene-2-carbonylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105804
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014756
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 93014783) is 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FSQFMEDPFJOZRV-UXHICEINSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c25-16-10-12-18(13-11-16)32-14-22-27-21(15-33-22)23(30)28-19-8-4-5-9-20(19)29-24(31)26-17-6-2-1-3-7-17/h1-3,6-7,10-13,15,19-20H,4-5,8-9,14H2,(H,28,30)(H2,26,29,31)/t19-,20+/m1/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).