2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

C23H26N4O3 — CID 42101579

IUPAC2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N(Cc3cccnc3)C[C@@H]3CCC(=O)N3)ccc2o1
InChIInChI=1S/C23H26N4O3/c1-2-3-6-22-26-19-12-17(7-9-20(19)30-22)23(29)27(14-16-5-4-11-24-13-16)15-18-8-10-21(28)25-18/h4-5,7,9,11-13,18H,2-3,6,8,10,14-15H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyLLBLKOPCQGOMEH-SFHVURJKSA-N
MW406.49 g/mol
LogP3.49
Rot. Bonds8

About 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 42101579) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID42101579
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
SMILESCCCCc1nc2cc(C(=O)N(Cc3cccnc3)C[C@@H]3CCC(=O)N3)ccc2o1
InChIInChI=1S/C23H26N4O3/c1-2-3-6-22-26-19-12-17(7-9-20(19)30-22)23(29)27(14-16-5-4-11-24-13-16)15-18-8-10-21(28)25-18/h4-5,7,9,11-13,18H,2-3,6,8,10,14-15H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyLLBLKOPCQGOMEH-SFHVURJKSA-N
XLogP3.49
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 42515593
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 29087477
N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42098920
3-(6-methoxy-3-pyridinyl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 118773691
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 74247243
2-[(3-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 45173436
(5S)-5-[[furan-3-ylmethyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 50965952
N-(3-chloro-4-fluorophenyl)-N'-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 50971008
N-(3-chloro-4-fluorophenyl)-N'-[(5-oxopyrrolidin-2-yl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 75592718
N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 25460055

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide (CID 42101579) is 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide is CCCCc1nc2cc(C(=O)N(Cc3cccnc3)C[C@@H]3CCC(=O)N3)ccc2o1.
What is the InChIKey of 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is LLBLKOPCQGOMEH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-3-6-22-26-19-12-17(7-9-20(19)30-22)23(29)27(14-16-5-4-11-24-13-16)15-18-8-10-21(28)25-18/h4-5,7,9,11-13,18H,2-3,6,8,10,14-15H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide?
2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 42101579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).