(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

C20H33N5O — CID 126437475

IUPAC(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESO=C(NCCCCN1CCCCCC1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C20H33N5O/c26-20(22-10-3-6-14-24-12-4-1-2-5-13-24)25-15-7-8-18(16-25)19-9-11-21-17-23-19/h9,11,17-18H,1-8,10,12-16H2,(H,22,26)/t18-/m0/s1
InChIKeyIYOWYIOZBGEWRS-SFHVURJKSA-N
MW359.52 g/mol
LogP3.02
Rot. Bonds6

About (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide (PubChem CID 126437475) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
PubChem CID126437475
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESO=C(NCCCCN1CCCCCC1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C20H33N5O/c26-20(22-10-3-6-14-24-12-4-1-2-5-13-24)25-15-7-8-18(16-25)19-9-11-21-17-23-19/h9,11,17-18H,1-8,10,12-16H2,(H,22,26)/t18-/m0/s1
InChIKeyIYOWYIOZBGEWRS-SFHVURJKSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126445256
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124964626
(3S)-N-(4-fluorophenyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125157690
(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125440257
(3S)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126440384
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
(3S)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126450449
[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124996356
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 124989317
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 97438463

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide (CID 126437475) is (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide is O=C(NCCCCN1CCCCCC1)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The InChIKey is IYOWYIOZBGEWRS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N5O/c26-20(22-10-3-6-14-24-12-4-1-2-5-13-24)25-15-7-8-18(16-25)19-9-11-21-17-23-19/h9,11,17-18H,1-8,10,12-16H2,(H,22,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 126437475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).