N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide

C19H23N7O2S — CID 56562204

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
SMILESCCn1c(CCNC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)n[nH]c1=S
InChIInChI=1S/C19H23N7O2S/c1-2-26-16(23-24-19(26)29)6-8-21-18(28)14-4-3-5-15(12-14)22-17(27)7-10-25-11-9-20-13-25/h3-5,9,11-13H,2,6-8,10H2,1H3,(H,21,28)(H,22,27)(H,24,29)
InChIKeyMOJKHDKCUGQTEN-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.16
Rot. Bonds9

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide (PubChem CID 56562204) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
PubChem CID56562204
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
SMILESCCn1c(CCNC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)n[nH]c1=S
InChIInChI=1S/C19H23N7O2S/c1-2-26-16(23-24-19(26)29)6-8-21-18(28)14-4-3-5-15(12-14)22-17(27)7-10-25-11-9-20-13-25/h3-5,9,11-13H,2,6-8,10H2,1H3,(H,21,28)(H,22,27)(H,24,29)
InChIKeyMOJKHDKCUGQTEN-UHFFFAOYSA-N
XLogP2.16
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
3-(3-imidazol-1-ylpropanoylamino)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391382
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
3-(3-imidazol-1-ylpropanoylamino)-N-(2-piperidin-3-ylethyl)benzamide;dihydrochloride
CID 119555811
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
3-(3-imidazol-1-ylpropanoylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 47557809
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide (CID 56562204) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide is CCn1c(CCNC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
The InChIKey is MOJKHDKCUGQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-2-26-16(23-24-19(26)29)6-8-21-18(28)14-4-3-5-15(12-14)22-17(27)7-10-25-11-9-20-13-25/h3-5,9,11-13H,2,6-8,10H2,1H3,(H,21,28)(H,22,27)(H,24,29).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide has a molecular weight of 413.51 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3-(3-imidazol-1-ylpropanoylamino)benzamide is sourced from PubChem (CID 56562204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).