(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C18H21ClN4OS — CID 34978527

IUPAC(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C18H21ClN4OS/c19-15-4-6-16(7-5-15)25-12-10-20-17(24)14-3-1-11-23(13-14)18-21-8-2-9-22-18/h2,4-9,14H,1,3,10-13H2,(H,20,24)/t14-/m0/s1
InChIKeyWZLIXWLXRAHTBA-AWEZNQCLSA-N
MW376.91 g/mol
LogP3.25
Rot. Bonds6

About (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 34978527) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID34978527
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C18H21ClN4OS/c19-15-4-6-16(7-5-15)25-12-10-20-17(24)14-3-1-11-23(13-14)18-21-8-2-9-22-18/h2,4-9,14H,1,3,10-13H2,(H,20,24)/t14-/m0/s1
InChIKeyWZLIXWLXRAHTBA-AWEZNQCLSA-N
XLogP3.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 34978527) is (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is WZLIXWLXRAHTBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c19-15-4-6-16(7-5-15)25-12-10-20-17(24)14-3-1-11-23(13-14)18-21-8-2-9-22-18/h2,4-9,14H,1,3,10-13H2,(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 34978527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).