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

C25H29N5O4S — CID 650355

IUPACN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1
InChIInChI=1S/C25H29N5O4S/c1-17-15-21(29-34-17)28-22(31)8-9-23(32)30(16-20-7-4-14-35-20)24(18-10-12-26-13-11-18)25(33)27-19-5-2-3-6-19/h4,7,10-15,19,24H,2-3,5-6,8-9,16H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyCOWJWYVHSJJFRM-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.99
Rot. Bonds10

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

N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 650355) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID650355
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1
InChIInChI=1S/C25H29N5O4S/c1-17-15-21(29-34-17)28-22(31)8-9-23(32)30(16-20-7-4-14-35-20)24(18-10-12-26-13-11-18)25(33)27-19-5-2-3-6-19/h4,7,10-15,19,24H,2-3,5-6,8-9,16H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyCOWJWYVHSJJFRM-UHFFFAOYSA-N
XLogP3.99
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 650355) is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is COWJWYVHSJJFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-17-15-21(29-34-17)28-22(31)8-9-23(32)30(16-20-7-4-14-35-20)24(18-10-12-26-13-11-18)25(33)27-19-5-2-3-6-19/h4,7,10-15,19,24H,2-3,5-6,8-9,16H2,1H3,(H,27,33)(H,28,29,31).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 495.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 650355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).