1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

C18H23N5O3S2 — CID 56546734

IUPAC1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H23N5O3S2/c24-17(19-11-16-20-21-18(27)23(16)14-8-9-14)13-5-4-10-22(12-13)28(25,26)15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H,19,24)(H,21,27)
InChIKeyAABPPPZZWGUJJK-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.99
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide (PubChem CID 56546734) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
PubChem CID56546734
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H23N5O3S2/c24-17(19-11-16-20-21-18(27)23(16)14-8-9-14)13-5-4-10-22(12-13)28(25,26)15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H,19,24)(H,21,27)
InChIKeyAABPPPZZWGUJJK-UHFFFAOYSA-N
XLogP1.99
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 56576793
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
1-(benzenesulfonyl)-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 58702020
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
1-(benzenesulfonyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
CID 86825596
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide (CID 56546734) is 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The InChIKey is AABPPPZZWGUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c24-17(19-11-16-20-21-18(27)23(16)14-8-9-14)13-5-4-10-22(12-13)28(25,26)15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H,19,24)(H,21,27).
What are the key properties of 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56546734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).