N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C29H29ClN4O3 — CID 70307744

IUPACN-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCC1CCC(=O)N1CCN(Cc1ccccc1)C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C29H29ClN4O3/c1-20-10-13-27(35)34(20)15-14-33(19-21-6-3-2-4-7-21)28(36)23-11-12-26-25(17-23)32-29(37-26)31-18-22-8-5-9-24(30)16-22/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3,(H,31,32)
InChIKeyJQTVSBWDJUSULR-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.75
Rot. Bonds9

About N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 70307744) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID70307744
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC NameN-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCC1CCC(=O)N1CCN(Cc1ccccc1)C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C29H29ClN4O3/c1-20-10-13-27(35)34(20)15-14-33(19-21-6-3-2-4-7-21)28(36)23-11-12-26-25(17-23)32-29(37-26)31-18-22-8-5-9-24(30)16-22/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3,(H,31,32)
InChIKeyJQTVSBWDJUSULR-UHFFFAOYSA-N
XLogP5.75
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 70307744) is N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide is CC1CCC(=O)N1CCN(Cc1ccccc1)C(=O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1.
What is the InChIKey of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is JQTVSBWDJUSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-20-10-13-27(35)34(20)15-14-33(19-21-6-3-2-4-7-21)28(36)23-11-12-26-25(17-23)32-29(37-26)31-18-22-8-5-9-24(30)16-22/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3,(H,31,32).
What are the key properties of N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 70307744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).