1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide

C23H31N5O — CID 53146288

IUPAC1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(c3cnc(N4CCCCCC4)nc3)CC2)c1
InChIInChI=1S/C23H31N5O/c1-18-7-6-8-20(15-18)26-22(29)19-9-13-27(14-10-19)21-16-24-23(25-17-21)28-11-4-2-3-5-12-28/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,29)
InChIKeyHVQZCULSGSQKAP-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.02
Rot. Bonds4

About 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide

1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide (PubChem CID 53146288) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
PubChem CID53146288
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(c3cnc(N4CCCCCC4)nc3)CC2)c1
InChIInChI=1S/C23H31N5O/c1-18-7-6-8-20(15-18)26-22(29)19-9-13-27(14-10-19)21-16-24-23(25-17-21)28-11-4-2-3-5-12-28/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,29)
InChIKeyHVQZCULSGSQKAP-UHFFFAOYSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146185
(3S)-N-(3-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085592
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 53106960
1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53146285
N-cyclohexyl-1-(2-piperidin-1-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53146198
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
1-(5-cyano-2-pyridinyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 16588037
N-cyclopropyl-1-[5-(3-methylphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 20972451
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46358544
1-N-cyclohexyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146142
N-(3-methylphenyl)-1-quinazolin-4-ylpiperidine-4-carboxamide
CID 110437338
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide (CID 53146288) is 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide is Cc1cccc(NC(=O)C2CCN(c3cnc(N4CCCCCC4)nc3)CC2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide?
The InChIKey is HVQZCULSGSQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-18-7-6-8-20(15-18)26-22(29)19-9-13-27(14-10-19)21-16-24-23(25-17-21)28-11-4-2-3-5-12-28/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,29).
What are the key properties of 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide?
1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-(3-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 53146288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).