[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H17N3OS2 — CID 4731615

IUPAC[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C17H17N3OS2/c1-19-8-10-20(11-9-19)17(21)15-7-6-14(22-15)16-18-12-4-2-3-5-13(12)23-16/h2-7H,8-11H2,1H3
InChIKeyANUXWACIDXZBAX-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.41
Rot. Bonds2

About [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4731615) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4731615
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C17H17N3OS2/c1-19-8-10-20(11-9-19)17(21)15-7-6-14(22-15)16-18-12-4-2-3-5-13(12)23-16/h2-7H,8-11H2,1H3
InChIKeyANUXWACIDXZBAX-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 4731615) is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ANUXWACIDXZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-19-8-10-20(11-9-19)17(21)15-7-6-14(22-15)16-18-12-4-2-3-5-13(12)23-16/h2-7H,8-11H2,1H3.
What are the key properties of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 343.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4731615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).