(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C21H28N4O2 — CID 52508766

IUPAC(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCOc1ccc(CC[C@H](C)NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-16(6-7-17-8-10-19(27-2)11-9-17)24-20(26)18-5-3-14-25(15-18)21-22-12-4-13-23-21/h4,8-13,16,18H,3,5-7,14-15H2,1-2H3,(H,24,26)/t16-,18-/m0/s1
InChIKeyMHWSIORQGMJWMV-WMZOPIPTSA-N
MW368.48 g/mol
LogP2.84
Rot. Bonds7

About (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 52508766) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID52508766
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCOc1ccc(CC[C@H](C)NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-16(6-7-17-8-10-19(27-2)11-9-17)24-20(26)18-5-3-14-25(15-18)21-22-12-4-13-23-21/h4,8-13,16,18H,3,5-7,14-15H2,1-2H3,(H,24,26)/t16-,18-/m0/s1
InChIKeyMHWSIORQGMJWMV-WMZOPIPTSA-N
XLogP2.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223369
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-propanoylpiperidine-3-carboxamide
CID 94820613
(3S)-N'-(4-methoxybenzoyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 7435428
(3S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93077075
(3R)-1-(2,2-dimethylpropanoyl)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]piperidine-3-carboxamide
CID 52508214
N-[2-methyl-1-(4-propylphenyl)propyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 42953350
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 3543809
(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
(3S)-N-[(2R)-4-phenylbutan-2-yl]-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 41015611

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 52508766) is (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is COc1ccc(CC[C@H](C)NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is MHWSIORQGMJWMV-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16(6-7-17-8-10-19(27-2)11-9-17)24-20(26)18-5-3-14-25(15-18)21-22-12-4-13-23-21/h4,8-13,16,18H,3,5-7,14-15H2,1-2H3,(H,24,26)/t16-,18-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 52508766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).