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

C27H31N5O4 — CID 646080

IUPACN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
SMILESCc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIInChI=1S/C27H31N5O4/c1-18-6-5-9-22(16-18)32(25(34)11-10-24(33)30-23-17-19(2)36-31-23)26(20-12-14-28-15-13-20)27(35)29-21-7-3-4-8-21/h5-6,9,12-17,21,26H,3-4,7-8,10-11H2,1-2H3,(H,29,35)(H,30,31,33)
InChIKeyIKXVMYYJOONFSX-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.24
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (PubChem CID 646080) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
PubChem CID646080
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC NameN'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
SMILESCc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIInChI=1S/C27H31N5O4/c1-18-6-5-9-22(16-18)32(25(34)11-10-24(33)30-23-17-19(2)36-31-23)26(20-12-14-28-15-13-20)27(35)29-21-7-3-4-8-21/h5-6,9,12-17,21,26H,3-4,7-8,10-11H2,1-2H3,(H,29,35)(H,30,31,33)
InChIKeyIKXVMYYJOONFSX-UHFFFAOYSA-N
XLogP4.24
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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'-(3-methylphenyl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (CID 646080) is N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)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'-(3-methylphenyl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
The InChIKey is IKXVMYYJOONFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18-6-5-9-22(16-18)32(25(34)11-10-24(33)30-23-17-19(2)36-31-23)26(20-12-14-28-15-13-20)27(35)29-21-7-3-4-8-21/h5-6,9,12-17,21,26H,3-4,7-8,10-11H2,1-2H3,(H,29,35)(H,30,31,33).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide has a molecular weight of 489.58 g/mol, XLogP of 4.24, 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-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is sourced from PubChem (CID 646080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).