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

C25H35N5O — CID 53107069

IUPACN-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cnc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)nc2)cc1
InChIInChI=1S/C25H35N5O/c1-20-8-10-21(11-9-20)23-17-27-25(28-18-23)30-15-6-7-22(19-30)24(31)26-12-16-29-13-4-2-3-5-14-29/h8-11,17-18,22H,2-7,12-16,19H2,1H3,(H,26,31)
InChIKeyKNFNYCRCCMMJIT-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.66
Rot. Bonds6

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

N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 53107069) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID53107069
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cnc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)nc2)cc1
InChIInChI=1S/C25H35N5O/c1-20-8-10-21(11-9-20)23-17-27-25(28-18-23)30-15-6-7-22(19-30)24(31)26-12-16-29-13-4-2-3-5-14-29/h8-11,17-18,22H,2-7,12-16,19H2,1H3,(H,26,31)
InChIKeyKNFNYCRCCMMJIT-UHFFFAOYSA-N
XLogP3.66
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(5-phenylpyrimidin-2-yl)-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 95085920
(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085821
(3R)-N-(3-methoxypropyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085563
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085637
N-[3-(dipropylamino)propyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107035
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 95085634
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
(3S)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085825
(3R)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085824

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 53107069) is N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-c2cnc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)nc2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is KNFNYCRCCMMJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-20-8-10-21(11-9-20)23-17-27-25(28-18-23)30-15-6-7-22(19-30)24(31)26-12-16-29-13-4-2-3-5-14-29/h8-11,17-18,22H,2-7,12-16,19H2,1H3,(H,26,31).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53107069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).