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

C26H30N4O4S — CID 3210696

IUPACN'-[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(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)
InChIKeyMBARRFIRSRKYQC-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.90
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide (PubChem CID 3210696) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
PubChem CID3210696
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN'-[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(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)
InChIKeyMBARRFIRSRKYQC-UHFFFAOYSA-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-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 645511
N-(4-{[(5-methyl-3-isoxazolyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
CID 973273
1-(5-Methyl-3-isoxazolyl)-3-{4-[4-(2-thienylcarbonyl)phenyl]-1-piperazinyl}-2,5-pyrrolidinedione
CID 2978637
Pentanedioic acid (cyclohexylcarbamoyl-thiophen-2-yl-methyl)-phenyl-amide (5-methyl-isoxazol-3-yl)-amide
CID 3153683
N-(Cyclohexylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3206376
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3210705
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3210707
N-Cyclopentylcarbamoylmethyl-N'-(5-methyl-isoxazol-3-yl)-N-m-tolyl-succinamide
CID 3210784
N-(1-Cyclohexylcarbamoyl-propyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3219124
N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 650355
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2125074
N-(1-Cyclohexylcarbamoyl-1-methyl-ethyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3153705

Frequently Asked Questions

What is the IUPAC name of N'-[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'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide (CID 3210696) is N'-[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'-[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'-[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(C(=O)NC2CCCC2)c2cccs2)cc1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
The InChIKey is MBARRFIRSRKYQC-UHFFFAOYSA-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).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide?
N'-[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'-[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 3210696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).