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

C18H25N5O3S2 — CID 56543657

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]c1=S
InChIInChI=1S/C18H25N5O3S2/c1-3-23-16(20-21-18(23)27)12-19-17(24)14-4-6-15(7-5-14)28(25,26)22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,24)(H,21,27)
InChIKeyQULQVNIVGURJCQ-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.31
Rot. Bonds6

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 56543657) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID56543657
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]c1=S
InChIInChI=1S/C18H25N5O3S2/c1-3-23-16(20-21-18(23)27)12-19-17(24)14-4-6-15(7-5-14)28(25,26)22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,24)(H,21,27)
InChIKeyQULQVNIVGURJCQ-UHFFFAOYSA-N
XLogP2.31
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.31
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
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-[(2-chlorophenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26692000
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55754023
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119504648
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 1044182
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4188694
N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46586668
2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 56562583
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536572
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 55783694

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 56543657) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCn1c(CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QULQVNIVGURJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-3-23-16(20-21-18(23)27)12-19-17(24)14-4-6-15(7-5-14)28(25,26)22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,24)(H,21,27).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 56543657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).