1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

C21H22N4OS2 — CID 72688380

IUPAC1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccccc4)s3)CC2)n[nH]c1=S
InChIInChI=1S/C21H22N4OS2/c1-24-20(22-23-21(24)27)16-11-13-25(14-12-16)19(26)10-8-17-7-9-18(28-17)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,27)
InChIKeyREZWEUNDWSXWHO-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.63
Rot. Bonds4

About 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (PubChem CID 72688380) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
PubChem CID72688380
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESCn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccccc4)s3)CC2)n[nH]c1=S
InChIInChI=1S/C21H22N4OS2/c1-24-20(22-23-21(24)27)16-11-13-25(14-12-16)19(26)10-8-17-7-9-18(28-17)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,27)
InChIKeyREZWEUNDWSXWHO-UHFFFAOYSA-N
XLogP4.63
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688427
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688388
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
(E)-1-morpholin-4-yl-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 17432981
N-phenyl-1-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 26462653
[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99804836
1-(3-hydroxypiperidin-1-yl)-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 110880467
(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 132969336
3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689625
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (CID 72688380) is 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is Cn1c(C2CCN(C(=O)C=Cc3ccc(-c4ccccc4)s3)CC2)n[nH]c1=S.
What is the InChIKey of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is REZWEUNDWSXWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-24-20(22-23-21(24)27)16-11-13-25(14-12-16)19(26)10-8-17-7-9-18(28-17)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,27).
What are the key properties of 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 410.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 72688380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).