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

C32H40N6O3 — CID 90676910

IUPAC2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(CNCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C32H40N6O3/c1-23-6-2-3-7-28(23)36-16-18-37(19-17-36)29-12-9-24(21-33-13-5-15-38-14-4-8-30(38)39)20-26(29)34-31(40)27-22-41-32(35-27)25-10-11-25/h2-3,6-7,9,12,20,22,25,33H,4-5,8,10-11,13-19,21H2,1H3,(H,34,40)
InChIKeyHOFKLQRGJIWREF-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.54
Rot. Bonds11

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

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 90676910) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID90676910
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(CNCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C32H40N6O3/c1-23-6-2-3-7-28(23)36-16-18-37(19-17-36)29-12-9-24(21-33-13-5-15-38-14-4-8-30(38)39)20-26(29)34-31(40)27-22-41-32(35-27)25-10-11-25/h2-3,6-7,9,12,20,22,25,33H,4-5,8,10-11,13-19,21H2,1H3,(H,34,40)
InChIKeyHOFKLQRGJIWREF-UHFFFAOYSA-N
XLogP4.54
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide (CID 90676910) is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(CNCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HOFKLQRGJIWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-23-6-2-3-7-28(23)36-16-18-37(19-17-36)29-12-9-24(21-33-13-5-15-38-14-4-8-30(38)39)20-26(29)34-31(40)27-22-41-32(35-27)25-10-11-25/h2-3,6-7,9,12,20,22,25,33H,4-5,8,10-11,13-19,21H2,1H3,(H,34,40).
What are the key properties of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90676910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).