(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide

C18H25N3O2S — CID 1257728

IUPAC(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C18H25N3O2S/c1-23-16-8-6-15(7-9-16)19-18(24)21-12-4-5-14(13-21)17(22)20-10-2-3-11-20/h6-9,14H,2-5,10-13H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyZAMJMKKERKSZIM-AWEZNQCLSA-N
MW347.48 g/mol
LogP2.73
Rot. Bonds3

About (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide

(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide (PubChem CID 1257728) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
PubChem CID1257728
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C18H25N3O2S/c1-23-16-8-6-15(7-9-16)19-18(24)21-12-4-5-14(13-21)17(22)20-10-2-3-11-20/h6-9,14H,2-5,10-13H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyZAMJMKKERKSZIM-AWEZNQCLSA-N
XLogP2.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890782
1-(cyclobutanecarbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 113007524
(2S)-1-[(3S)-1-acetylpiperidine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 52512688
cyclopentyl-[3-(4-methoxybenzoyl)piperidin-1-yl]methanone
CID 110394678
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26666754

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide (CID 1257728) is (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide?
The InChIKey is ZAMJMKKERKSZIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-23-16-8-6-15(7-9-16)19-18(24)21-12-4-5-14(13-21)17(22)20-10-2-3-11-20/h6-9,14H,2-5,10-13H2,1H3,(H,19,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide?
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide has a molecular weight of 347.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1257728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).