N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide

C25H29N3O3 — CID 42515593

IUPACN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
SMILESCC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C25H29N3O3/c1-17(2)28(16-20-12-14-23(29)26-20)25(30)19-11-13-22-21(15-19)27-24(31-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,13,15,17,20H,6,9-10,12,14,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyXDMIEKKEBNGVHD-FQEVSTJZSA-N
MW419.53 g/mol
LogP4.13
Rot. Bonds8

About N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide

N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide (PubChem CID 42515593) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
PubChem CID42515593
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
SMILESCC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C25H29N3O3/c1-17(2)28(16-20-12-14-23(29)26-20)25(30)19-11-13-22-21(15-19)27-24(31-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,13,15,17,20H,6,9-10,12,14,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyXDMIEKKEBNGVHD-FQEVSTJZSA-N
XLogP4.13
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 45173436
2-butyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42101579
2-cyclohexyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 45179366
N-[(5-oxopyrrolidin-2-yl)methyl]-1-(3-phenylpropyl)-N-propan-2-yltriazole-4-carboxamide
CID 45183420
N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 25460055
N-methyl-2-(2-phenylethyl)-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 25459084
7-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-N-propan-2-ylbenzimidazole-5-carboxamide
CID 45175032
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482
4-(4-aminopyrimidin-2-yl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 122572625
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
1-[(5-oxopyrrolidin-2-yl)methyl]-3-[2-(4-phenylphenyl)ethyl]-1-propan-2-ylurea
CID 138045164
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-yl-3-(1H-pyrazol-4-yl)benzamide
CID 95226268

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide (CID 42515593) is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide is CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1.
What is the InChIKey of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?
The InChIKey is XDMIEKKEBNGVHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)28(16-20-12-14-23(29)26-20)25(30)19-11-13-22-21(15-19)27-24(31-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,13,15,17,20H,6,9-10,12,14,16H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide?
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(3-phenylpropyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 42515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).