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

C25H28N4O4S — CID 645511

IUPACN'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2cccs2)no1
InChIInChI=1S/C25H28N4O4S/c1-17-16-21(28-33-17)27-22(30)13-14-23(31)29(19-10-3-2-4-11-19)24(20-12-7-15-34-20)25(32)26-18-8-5-6-9-18/h2-4,7,10-12,15-16,18,24H,5-6,8-9,13-14H2,1H3,(H,26,32)(H,27,28,30)
InChIKeyKNBSSVMGTJJRMN-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.60
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (PubChem CID 645511) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
PubChem CID645511
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2cccs2)no1
InChIInChI=1S/C25H28N4O4S/c1-17-16-21(28-33-17)27-22(30)13-14-23(31)29(19-10-3-2-4-11-19)24(20-12-7-15-34-20)25(32)26-18-8-5-6-9-18/h2-4,7,10-12,15-16,18,24H,5-6,8-9,13-14H2,1H3,(H,26,32)(H,27,28,30)
InChIKeyKNBSSVMGTJJRMN-UHFFFAOYSA-N
XLogP4.60
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-3-isoxazolyl)-2-(2-thienyl)acetamide
CID 717599
Isoxazole-5-carboxylic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-phenyl-amide
CID 649560
Pentanedioic acid (5-methyl-isoxazol-3-yl)-amide (thiophen-2-ylmethyl)-amide
CID 652358
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-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 3210696
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3210705
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-(1-Cyclohexylcarbamoyl-1-methyl-ethyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3153705
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 3210781
N-Cyclopentylcarbamoylmethyl-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3210783

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'-phenylbutanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (CID 645511) is N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2cccs2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The InChIKey is KNBSSVMGTJJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-16-21(28-33-17)27-22(30)13-14-23(31)29(19-10-3-2-4-11-19)24(20-12-7-15-34-20)25(32)26-18-8-5-6-9-18/h2-4,7,10-12,15-16,18,24H,5-6,8-9,13-14H2,1H3,(H,26,32)(H,27,28,30).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
N'-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide has a molecular weight of 480.59 g/mol, XLogP of 4.60, 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'-phenylbutanediamide is sourced from PubChem (CID 645511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).