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

C25H35N3O3S — CID 93014634

IUPACN-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C25H35N3O3S/c1-16(2)13-23(29)26-20-7-5-6-8-21(20)28-25(30)22-15-32-24(27-22)14-31-19-11-9-18(10-12-19)17(3)4/h9-12,15-17,20-21H,5-8,13-14H2,1-4H3,(H,26,29)(H,28,30)/t20-,21+/m1/s1
InChIKeyKCCLAJMEBNWYLU-RTWAWAEBSA-N
MW457.64 g/mol
LogP5.05
Rot. Bonds9

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

N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014634) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93014634
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C25H35N3O3S/c1-16(2)13-23(29)26-20-7-5-6-8-21(20)28-25(30)22-15-32-24(27-22)14-31-19-11-9-18(10-12-19)17(3)4/h9-12,15-17,20-21H,5-8,13-14H2,1-4H3,(H,26,29)(H,28,30)/t20-,21+/m1/s1
InChIKeyKCCLAJMEBNWYLU-RTWAWAEBSA-N
XLogP5.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(hexanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42879988
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-(3-cyclopentylpropanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106030
2-[(4-methylphenoxy)methyl]-N-[(1R,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014468
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[(2-phenylacetyl)amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014469
2-[(4-methylphenoxy)methyl]-N-[(1S,2S)-2-(pentanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014451
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
N-[(1R,2S)-2-[(2-chlorobenzoyl)amino]cyclohexyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014458
2-[(3,5-dimethylphenoxy)methyl]-N-[(1R,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014586

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014634) is N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is CC(C)CC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KCCLAJMEBNWYLU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-16(2)13-23(29)26-20-7-5-6-8-21(20)28-25(30)22-15-32-24(27-22)14-31-19-11-9-18(10-12-19)17(3)4/h9-12,15-17,20-21H,5-8,13-14H2,1-4H3,(H,26,29)(H,28,30)/t20-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(3-methylbutanoylamino)cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).