1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide

C24H27N7O2 — CID 11442182

IUPAC1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(C)=O)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C24H27N7O2/c1-4-31-20-8-6-5-7-19(20)27-22(31)18(13-25)21-15(2)14-26-24(28-21)29-23(33)17-9-11-30(12-10-17)16(3)32/h5-8,14,17,27H,4,9-12H2,1-3H3,(H,26,28,29,33)/b22-18+
InChIKeyZGGNPKDLUKSQGX-RELWKKBWSA-N
MW445.53 g/mol
LogP3.13
Rot. Bonds4

About 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide

1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 11442182) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID11442182
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(C)=O)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C24H27N7O2/c1-4-31-20-8-6-5-7-19(20)27-22(31)18(13-25)21-15(2)14-26-24(28-21)29-23(33)17-9-11-30(12-10-17)16(3)32/h5-8,14,17,27H,4,9-12H2,1-3H3,(H,26,28,29,33)/b22-18+
InChIKeyZGGNPKDLUKSQGX-RELWKKBWSA-N
XLogP3.13
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide (CID 11442182) is 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(C)=O)CC3)ncc2C)Nc2ccccc21.
What is the InChIKey of 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is ZGGNPKDLUKSQGX-RELWKKBWSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-4-31-20-8-6-5-7-19(20)27-22(31)18(13-25)21-15(2)14-26-24(28-21)29-23(33)17-9-11-30(12-10-17)16(3)32/h5-8,14,17,27H,4,9-12H2,1-3H3,(H,26,28,29,33)/b22-18+.
What are the key properties of 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide?
1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 11442182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).