N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide

C27H33N5O3S — CID 170621081

IUPACN-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide
SMILESCC(=O)NCCCCCNC(=O)C1CC(c2cccc(C)c2)CN(C(=O)/C(C#N)=C/c2nccs2)C1
InChIInChI=1S/C27H33N5O3S/c1-19-7-6-8-21(13-19)23-14-24(26(34)31-10-5-3-4-9-29-20(2)33)18-32(17-23)27(35)22(16-28)15-25-30-11-12-36-25/h6-8,11-13,15,23-24H,3-5,9-10,14,17-18H2,1-2H3,(H,29,33)(H,31,34)/b22-15+
InChIKeyXOIHLZLOIKGTLH-PXLXIMEGSA-N
MW507.66 g/mol
LogP3.41
Rot. Bonds10

About N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide

N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 170621081) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID170621081
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide
SMILESCC(=O)NCCCCCNC(=O)C1CC(c2cccc(C)c2)CN(C(=O)/C(C#N)=C/c2nccs2)C1
InChIInChI=1S/C27H33N5O3S/c1-19-7-6-8-21(13-19)23-14-24(26(34)31-10-5-3-4-9-29-20(2)33)18-32(17-23)27(35)22(16-28)15-25-30-11-12-36-25/h6-8,11-13,15,23-24H,3-5,9-10,14,17-18H2,1-2H3,(H,29,33)(H,31,34)/b22-15+
InChIKeyXOIHLZLOIKGTLH-PXLXIMEGSA-N
XLogP3.41
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide (CID 170621081) is N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide is CC(=O)NCCCCCNC(=O)C1CC(c2cccc(C)c2)CN(C(=O)/C(C#N)=C/c2nccs2)C1.
What is the InChIKey of N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is XOIHLZLOIKGTLH-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-19-7-6-8-21(13-19)23-14-24(26(34)31-10-5-3-4-9-29-20(2)33)18-32(17-23)27(35)22(16-28)15-25-30-11-12-36-25/h6-8,11-13,15,23-24H,3-5,9-10,14,17-18H2,1-2H3,(H,29,33)(H,31,34)/b22-15+.
What are the key properties of N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide?
N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamidopentyl)-1-[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-5-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 170621081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).