N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide

C22H30N4O3S — CID 93014756

IUPACN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1
InChIInChI=1S/C22H30N4O3S/c1-2-3-13-23-22(28)26-18-12-8-7-11-17(18)25-21(27)19-15-30-20(24-19)14-29-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14H2,1H3,(H,25,27)(H2,23,26,28)/t17-,18+/m0/s1
InChIKeyJLSSHCGVPUIUMM-ZWKOTPCHSA-N
MW430.57 g/mol
LogP3.86
Rot. Bonds9

About N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide

N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 93014756) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID93014756
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1
InChIInChI=1S/C22H30N4O3S/c1-2-3-13-23-22(28)26-18-12-8-7-11-17(18)25-21(27)19-15-30-20(24-19)14-29-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14H2,1H3,(H,25,27)(H2,23,26,28)/t17-,18+/m0/s1
InChIKeyJLSSHCGVPUIUMM-ZWKOTPCHSA-N
XLogP3.86
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-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

N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014856
N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014391
N-[(1R,2R)-2-(benzylcarbamoylamino)cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014794
N-[2-(naphthalene-2-carbonylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105804
N-[(1R,2R)-2-[(4-chlorobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93014348
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
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
2-(phenoxymethyl)-N-[(1S,2R)-2-[[4-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014437
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide (CID 93014756) is N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide is CCCCNC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1.
What is the InChIKey of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JLSSHCGVPUIUMM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-2-3-13-23-22(28)26-18-12-8-7-11-17(18)25-21(27)19-15-30-20(24-19)14-29-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,2-3,7-8,11-14H2,1H3,(H,25,27)(H2,23,26,28)/t17-,18+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(butylcarbamoylamino)cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).