N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C25H26ClN3O3S — CID 93014458

IUPACN-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-16-10-12-17(13-11-16)32-14-23-27-22(15-33-23)25(31)29-21-9-5-4-8-20(21)28-24(30)18-6-2-3-7-19(18)26/h2-3,6-7,10-13,15,20-21H,4-5,8-9,14H2,1H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1
InChIKeyGMBUPMHOIMOKRH-LEWJYISDSA-N
MW484.02 g/mol
LogP5.15
Rot. Bonds7

About N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014458) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93014458
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-16-10-12-17(13-11-16)32-14-23-27-22(15-33-23)25(31)29-21-9-5-4-8-20(21)28-24(30)18-6-2-3-7-19(18)26/h2-3,6-7,10-13,15,20-21H,4-5,8-9,14H2,1H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1
InChIKeyGMBUPMHOIMOKRH-LEWJYISDSA-N
XLogP5.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
N-[2-[(2,2-diphenylacetyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879967
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014549
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
N-[(1R,2S)-2-[(4-ethylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014537
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014794
N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014391

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014458) is N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3ccccc3Cl)cs2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GMBUPMHOIMOKRH-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-16-10-12-17(13-11-16)32-14-23-27-22(15-33-23)25(31)29-21-9-5-4-8-20(21)28-24(30)18-6-2-3-7-19(18)26/h2-3,6-7,10-13,15,20-21H,4-5,8-9,14H2,1H3,(H,28,30)(H,29,31)/t20-,21+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 484.02 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).