N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide

C26H30N4O4S — CID 40783880

IUPACN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
SMILESCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1
InChIInChI=1S/C26H30N4O4S/c1-17-9-11-20(12-10-17)30(24(32)14-13-23(31)28-22-16-18(2)34-29-22)25(21-8-5-15-35-21)26(33)27-19-6-3-4-7-19/h5,8-12,15-16,19,25H,3-4,6-7,13-14H2,1-2H3,(H,27,33)(H,28,29,31)/t25-/m0/s1
InChIKeyMBARRFIRSRKYQC-VWLOTQADSA-N
MW494.62 g/mol
LogP4.90
Rot. Bonds9

About N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide

N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide (PubChem CID 40783880) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
PubChem CID40783880
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
SMILESCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1
InChIInChI=1S/C26H30N4O4S/c1-17-9-11-20(12-10-17)30(24(32)14-13-23(31)28-22-16-18(2)34-29-22)25(21-8-5-15-35-21)26(33)27-19-6-3-4-7-19/h5,8-12,15-16,19,25H,3-4,6-7,13-14H2,1-2H3,(H,27,33)(H,28,29,31)/t25-/m0/s1
InChIKeyMBARRFIRSRKYQC-VWLOTQADSA-N
XLogP4.90
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3862951
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196629
(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(4-methyl-N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide
CID 25309285
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
N'-butyl-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210748
(2S)-N-cyclopentyl-2-thiophen-2-yl-2-(2,4,6-trimethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1435992
(2R)-N-cyclopentyl-2-(4-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-thiophen-2-ylacetamide
CID 1435964
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
CID 40624751
N'-[1-(cyclohexylcarbamoyl)-4-methylcyclohexyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 1083879
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide (CID 40783880) is N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide is Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1.
What is the InChIKey of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
The InChIKey is MBARRFIRSRKYQC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17-9-11-20(12-10-17)30(24(32)14-13-23(31)28-22-16-18(2)34-29-22)25(21-8-5-15-35-21)26(33)27-19-6-3-4-7-19/h5,8-12,15-16,19,25H,3-4,6-7,13-14H2,1-2H3,(H,27,33)(H,28,29,31)/t25-/m0/s1.
What are the key properties of N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide has a molecular weight of 494.62 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide is sourced from PubChem (CID 40783880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).