N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C28H39N3O3S — CID 46106030

IUPACN-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1ccc(OCc2nc(C(=O)NC3CCC(NC(=O)CCC4CCCC4)CC3)cs2)cc1
InChIInChI=1S/C28H39N3O3S/c1-19(2)21-8-14-24(15-9-21)34-17-27-31-25(18-35-27)28(33)30-23-12-10-22(11-13-23)29-26(32)16-7-20-5-3-4-6-20/h8-9,14-15,18-20,22-23H,3-7,10-13,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeySCOOEPLRRXDTST-UHFFFAOYSA-N
MW497.71 g/mol
LogP5.97
Rot. Bonds10

About N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106030) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46106030
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1ccc(OCc2nc(C(=O)NC3CCC(NC(=O)CCC4CCCC4)CC3)cs2)cc1
InChIInChI=1S/C28H39N3O3S/c1-19(2)21-8-14-24(15-9-21)34-17-27-31-25(18-35-27)28(33)30-23-12-10-22(11-13-23)29-26(32)16-7-20-5-3-4-6-20/h8-9,14-15,18-20,22-23H,3-7,10-13,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeySCOOEPLRRXDTST-UHFFFAOYSA-N
XLogP5.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879988
N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014634
N-[2-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106045
N-[2-[(4-pentylbenzoyl)amino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106047
N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106412
N-[4-[(4-tert-butylbenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105856
2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 46105977
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
2-(aminomethyl)-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 119720936
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 46106317
N-cyclohexyl-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 121094282
2-[(2-methoxyphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 46106113

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106030) is N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CC(C)c1ccc(OCc2nc(C(=O)NC3CCC(NC(=O)CCC4CCCC4)CC3)cs2)cc1.
What is the InChIKey of N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SCOOEPLRRXDTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-19(2)21-8-14-24(15-9-21)34-17-27-31-25(18-35-27)28(33)30-23-12-10-22(11-13-23)29-26(32)16-7-20-5-3-4-6-20/h8-9,14-15,18-20,22-23H,3-7,10-13,16-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).