2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

C33H40N6O4 — CID 78043541

IUPAC2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1C
InChIInChI=1S/C33H40N6O4/c1-22-7-3-4-8-28(22)39-18-17-38(20-23(39)2)29-13-12-25(31(41)34-14-6-16-37-15-5-9-30(37)40)19-26(29)35-32(42)27-21-43-33(36-27)24-10-11-24/h3-4,7-8,12-13,19,21,23-24H,5-6,9-11,14-18,20H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyJFJRUBXTYITQKL-UHFFFAOYSA-N
MW584.72 g/mol
LogP4.57
Rot. Bonds10

About 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 78043541) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID78043541
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1C
InChIInChI=1S/C33H40N6O4/c1-22-7-3-4-8-28(22)39-18-17-38(20-23(39)2)29-13-12-25(31(41)34-14-6-16-37-15-5-9-30(37)40)19-26(29)35-32(42)27-21-43-33(36-27)24-10-11-24/h3-4,7-8,12-13,19,21,23-24H,5-6,9-11,14-18,20H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyJFJRUBXTYITQKL-UHFFFAOYSA-N
XLogP4.57
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (CID 78043541) is 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1C.
What is the InChIKey of 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JFJRUBXTYITQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-22-7-3-4-8-28(22)39-18-17-38(20-23(39)2)29-13-12-25(31(41)34-14-6-16-37-15-5-9-30(37)40)19-26(29)35-32(42)27-21-43-33(36-27)24-10-11-24/h3-4,7-8,12-13,19,21,23-24H,5-6,9-11,14-18,20H2,1-2H3,(H,34,41)(H,35,42).
What are the key properties of 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[3-methyl-4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 78043541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).