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

C22H26N6O2S2 — CID 2960374

IUPACN-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S2/c1-26-19(9-10-23-21(30)18-8-5-15-31-18)24-25-22(26)32-16-20(29)28-13-11-27(12-14-28)17-6-3-2-4-7-17/h2-8,15H,9-14,16H2,1H3,(H,23,30)
InChIKeyVKSJZRFESIUMIJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.29
Rot. Bonds8

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

N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2960374) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2960374
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC NameN-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S2/c1-26-19(9-10-23-21(30)18-8-5-15-31-18)24-25-22(26)32-16-20(29)28-13-11-27(12-14-28)17-6-3-2-4-7-17/h2-8,15H,9-14,16H2,1H3,(H,23,30)
InChIKeyVKSJZRFESIUMIJ-UHFFFAOYSA-N
XLogP2.29
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]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-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2960374) is N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is VKSJZRFESIUMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-26-19(9-10-23-21(30)18-8-5-15-31-18)24-25-22(26)32-16-20(29)28-13-11-27(12-14-28)17-6-3-2-4-7-17/h2-8,15H,9-14,16H2,1H3,(H,23,30).
What are the key properties of N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2960374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).