N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C19H27N5O3S2 — CID 18280370

IUPACN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H27N5O3S2/c1-3-4-17-21-22-19(28)24(17)13-18(25)20-15-9-11-23(12-10-15)29(26,27)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyKPFLEEGQCIDBAT-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.17
Rot. Bonds7

About N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18280370) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID18280370
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H27N5O3S2/c1-3-4-17-21-22-19(28)24(17)13-18(25)20-15-9-11-23(12-10-15)29(26,27)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyKPFLEEGQCIDBAT-UHFFFAOYSA-N
XLogP2.17
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.17
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

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543671
N-(4-ethylcyclohexyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 112822855
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide
CID 119451054
2-amino-2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 119699520
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119451053
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 56543657

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 18280370) is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is KPFLEEGQCIDBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-3-4-17-21-22-19(28)24(17)13-18(25)20-15-9-11-23(12-10-15)29(26,27)16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,25)(H,22,28).
What are the key properties of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 437.59 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18280370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).