N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C20H23N5O2S2 — CID 2213806

IUPACN-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H23N5O2S2/c1-2-25-17(13-22-19(27)16-9-6-12-28-16)23-24-20(25)29-14-18(26)21-11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyBYDQRSKTZUOQAZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.74
Rot. Bonds10

About N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 2213806) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID2213806
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC NameN-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H23N5O2S2/c1-2-25-17(13-22-19(27)16-9-6-12-28-16)23-24-20(25)29-14-18(26)21-11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26)(H,22,27)
InChIKeyBYDQRSKTZUOQAZ-UHFFFAOYSA-N
XLogP2.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 2213806) is N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1.
What is the InChIKey of N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BYDQRSKTZUOQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-2-25-17(13-22-19(27)16-9-6-12-28-16)23-24-20(25)29-14-18(26)21-11-10-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 2213806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).