[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C18H19N3OS2 — CID 7539794

IUPAC[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C18H19N3OS2/c1-12-10-13(2)16-15(11-12)24-18(19-16)21-7-5-20(6-8-21)17(22)14-4-3-9-23-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyGGEFASRHNOBDNL-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.94
Rot. Bonds2

About [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 7539794) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID7539794
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc2c1
InChIInChI=1S/C18H19N3OS2/c1-12-10-13(2)16-15(11-12)24-18(19-16)21-7-5-20(6-8-21)17(22)14-4-3-9-23-14/h3-4,9-11H,5-8H2,1-2H3
InChIKeyGGEFASRHNOBDNL-UHFFFAOYSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 7539794) is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(C)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc2c1.
What is the InChIKey of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GGEFASRHNOBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-12-10-13(2)16-15(11-12)24-18(19-16)21-7-5-20(6-8-21)17(22)14-4-3-9-23-14/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 357.50 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7539794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).