2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide

C33H36N6O3 — CID 71234104

IUPAC2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3ccncc3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H36N6O3/c1-23-5-2-3-7-29(23)38-17-19-39(20-18-38)30-11-10-26(31(40)35-14-4-6-24-12-15-34-16-13-24)21-27(30)36-32(41)28-22-42-33(37-28)25-8-9-25/h2-3,5,7,10-13,15-16,21-22,25H,4,6,8-9,14,17-20H2,1H3,(H,35,40)(H,36,41)
InChIKeyHAIXILRCGSWPAO-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.20
Rot. Bonds10

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

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234104) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234104
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3ccncc3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H36N6O3/c1-23-5-2-3-7-29(23)38-17-19-39(20-18-38)30-11-10-26(31(40)35-14-4-6-24-12-15-34-16-13-24)21-27(30)36-32(41)28-22-42-33(37-28)25-8-9-25/h2-3,5,7,10-13,15-16,21-22,25H,4,6,8-9,14,17-20H2,1H3,(H,35,40)(H,36,41)
InChIKeyHAIXILRCGSWPAO-UHFFFAOYSA-N
XLogP5.20
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.20
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-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide (CID 71234104) is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3ccncc3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HAIXILRCGSWPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-23-5-2-3-7-29(23)38-17-19-39(20-18-38)30-11-10-26(31(40)35-14-4-6-24-12-15-34-16-13-24)21-27(30)36-32(41)28-22-42-33(37-28)25-8-9-25/h2-3,5,7,10-13,15-16,21-22,25H,4,6,8-9,14,17-20H2,1H3,(H,35,40)(H,36,41).
What are the key properties of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.20, 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-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyridin-4-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).