3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide

C27H29N3O3 — CID 91578944

IUPAC3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide
SMILESC#CCNC(=O)C1(C)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C27H29N3O3/c1-3-15-28-26(32)27(2)19-24(29-33-27)22-9-11-23(12-10-22)25(31)30-16-13-21(14-17-30)18-20-7-5-4-6-8-20/h1,4-12,19,21,29H,13-18H2,2H3,(H,28,32)
InChIKeyCVPSSDKZITZDMQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.17
Rot. Bonds6

About 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide (PubChem CID 91578944) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide
PubChem CID91578944
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide
SMILESC#CCNC(=O)C1(C)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C27H29N3O3/c1-3-15-28-26(32)27(2)19-24(29-33-27)22-9-11-23(12-10-22)25(31)30-16-13-21(14-17-30)18-20-7-5-4-6-8-20/h1,4-12,19,21,29H,13-18H2,2H3,(H,28,32)
InChIKeyCVPSSDKZITZDMQ-UHFFFAOYSA-N
XLogP3.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide (CID 91578944) is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide is C#CCNC(=O)C1(C)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1.
What is the InChIKey of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide?
The InChIKey is CVPSSDKZITZDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-15-28-26(32)27(2)19-24(29-33-27)22-9-11-23(12-10-22)25(31)30-16-13-21(14-17-30)18-20-7-5-4-6-8-20/h1,4-12,19,21,29H,13-18H2,2H3,(H,28,32).
What are the key properties of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide?
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-prop-2-ynyl-2H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91578944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).