N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C19H27N5O3S2 — CID 56562482

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n[nH]c1=S
InChIInChI=1S/C19H27N5O3S2/c1-3-24-17(21-22-19(24)28)9-10-20-18(25)15-8-7-14(2)16(13-15)29(26,27)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyCAWVNAIPRVCUHT-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.42
Rot. Bonds7

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 56562482) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID56562482
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n[nH]c1=S
InChIInChI=1S/C19H27N5O3S2/c1-3-24-17(21-22-19(24)28)9-10-20-18(25)15-8-7-14(2)16(13-15)29(26,27)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyCAWVNAIPRVCUHT-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 56562583
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
4-methyl-N-(2-piperazin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 119448829
N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8919230
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 56562396
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 56562587
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 99797773
2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 56578163

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 56562482) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is CCn1c(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CAWVNAIPRVCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-3-24-17(21-22-19(24)28)9-10-20-18(25)15-8-7-14(2)16(13-15)29(26,27)23-11-5-4-6-12-23/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,25)(H,22,28).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 437.59 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 56562482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).