N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

C19H21N5O2S2 — CID 56577546

IUPACN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCn1c(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)n[nH]c1=S
InChIInChI=1S/C19H21N5O2S2/c1-24-16(22-23-19(24)27)12-20-18(26)13-5-2-6-14(11-13)21-17(25)9-3-7-15-8-4-10-28-15/h2,4-6,8,10-11H,3,7,9,12H2,1H3,(H,20,26)(H,21,25)(H,23,27)
InChIKeyXZTQQNXKZBYIJN-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.43
Rot. Bonds8

About N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (PubChem CID 56577546) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
PubChem CID56577546
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCn1c(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)n[nH]c1=S
InChIInChI=1S/C19H21N5O2S2/c1-24-16(22-23-19(24)27)12-20-18(26)13-5-2-6-14(11-13)21-17(25)9-3-7-15-8-4-10-28-15/h2,4-6,8,10-11H,3,7,9,12H2,1H3,(H,20,26)(H,21,25)(H,23,27)
InChIKeyXZTQQNXKZBYIJN-UHFFFAOYSA-N
XLogP3.43
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (CID 56577546) is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.
What is the SMILES notation for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The canonical SMILES for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is Cn1c(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)n[nH]c1=S.
What is the InChIKey of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The InChIKey is XZTQQNXKZBYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-24-16(22-23-19(24)27)12-20-18(26)13-5-2-6-14(11-13)21-17(25)9-3-7-15-8-4-10-28-15/h2,4-6,8,10-11H,3,7,9,12H2,1H3,(H,20,26)(H,21,25)(H,23,27).
What are the key properties of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide has a molecular weight of 415.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is sourced from PubChem (CID 56577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).