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

C25H27ClN4O3S — CID 93014794

IUPACN-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H27ClN4O3S/c26-18-10-12-19(13-11-18)33-15-23-28-22(16-34-23)24(31)29-20-8-4-5-9-21(20)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,20-21H,4-5,8-9,14-15H2,(H,29,31)(H2,27,30,32)/t20-,21-/m1/s1
InChIKeyOPYUSJPSWXSXDY-NHCUHLMSSA-N
MW499.04 g/mol
LogP4.92
Rot. Bonds8

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

N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014794) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93014794
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H27ClN4O3S/c26-18-10-12-19(13-11-18)33-15-23-28-22(16-34-23)24(31)29-20-8-4-5-9-21(20)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,20-21H,4-5,8-9,14-15H2,(H,29,31)(H2,27,30,32)/t20-,21-/m1/s1
InChIKeyOPYUSJPSWXSXDY-NHCUHLMSSA-N
XLogP4.92
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 42880049
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014820
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
N-[2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879965
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 98303138
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,2S)-2-[(2,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014463

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014794) is N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OPYUSJPSWXSXDY-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c26-18-10-12-19(13-11-18)33-15-23-28-22(16-34-23)24(31)29-20-8-4-5-9-21(20)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,20-21H,4-5,8-9,14-15H2,(H,29,31)(H2,27,30,32)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).