[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C17H17N3OS2 — CID 7539229

IUPAC[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C17H17N3OS2/c1-12-4-2-5-13-15(12)18-17(23-13)20-9-7-19(8-10-20)16(21)14-6-3-11-22-14/h2-6,11H,7-10H2,1H3
InChIKeyFVAGNEOUEBJENC-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.63
Rot. Bonds2

About [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 7539229) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID7539229
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C17H17N3OS2/c1-12-4-2-5-13-15(12)18-17(23-13)20-9-7-19(8-10-20)16(21)14-6-3-11-22-14/h2-6,11H,7-10H2,1H3
InChIKeyFVAGNEOUEBJENC-UHFFFAOYSA-N
XLogP3.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 7539229) is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12.
What is the InChIKey of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is FVAGNEOUEBJENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-12-4-2-5-13-15(12)18-17(23-13)20-9-7-19(8-10-20)16(21)14-6-3-11-22-14/h2-6,11H,7-10H2,1H3.
What are the key properties of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 343.48 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7539229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).