[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H20N6OS2 — CID 9318001

IUPAC[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(C)n2c(n1)nc(=S)n2CN1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H20N6OS2/c1-12-10-13(2)23-16(18-12)19-17(25)22(23)11-20-5-7-21(8-6-20)15(24)14-4-3-9-26-14/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyYPANWWMBQPVRHU-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.35
Rot. Bonds3

About [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 9318001) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID9318001
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(C)n2c(n1)nc(=S)n2CN1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H20N6OS2/c1-12-10-13(2)23-16(18-12)19-17(25)22(23)11-20-5-7-21(8-6-20)15(24)14-4-3-9-26-14/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyYPANWWMBQPVRHU-UHFFFAOYSA-N
XLogP2.35
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18191214
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31328201
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
1-ethyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9331419
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9330923
1-methyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzimidazol-2-one
CID 18142015
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
[4-[(4-chloropyrazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47446108
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 9318001) is [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(C)n2c(n1)nc(=S)n2CN1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YPANWWMBQPVRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-12-10-13(2)23-16(18-12)19-17(25)22(23)11-20-5-7-21(8-6-20)15(24)14-4-3-9-26-14/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 388.52 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9318001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).