N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide

C22H28N4O4 — CID 3210784

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
SMILESCc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C22H28N4O4/c1-15-6-5-9-18(12-15)26(14-21(28)23-17-7-3-4-8-17)22(29)11-10-20(27)24-19-13-16(2)30-25-19/h5-6,9,12-13,17H,3-4,7-8,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyPVSYDWMHYVLSIZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.10
Rot. Bonds8

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (PubChem CID 3210784) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
PubChem CID3210784
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
SMILESCc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C22H28N4O4/c1-15-6-5-9-18(12-15)26(14-21(28)23-17-7-3-4-8-17)22(29)11-10-20(27)24-19-13-16(2)30-25-19/h5-6,9,12-13,17H,3-4,7-8,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyPVSYDWMHYVLSIZ-UHFFFAOYSA-N
XLogP3.10
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide (CID 3210784) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
The InChIKey is PVSYDWMHYVLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-6-5-9-18(12-15)26(14-21(28)23-17-7-3-4-8-17)22(29)11-10-20(27)24-19-13-16(2)30-25-19/h5-6,9,12-13,17H,3-4,7-8,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide has a molecular weight of 412.49 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide is sourced from PubChem (CID 3210784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).