(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone

C13H14ClN3OS — CID 10379796

IUPAC(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C13H14ClN3OS/c1-16-4-6-17(7-5-16)13(18)12-15-10-8-9(14)2-3-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyIAQXXQRUVZLWRM-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.34
Rot. Bonds1

About (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone

(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 10379796) has the molecular formula C13H14ClN3OS and a molecular weight of 295.79 g/mol. Its IUPAC name is (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID10379796
Molecular FormulaC13H14ClN3OS
Molecular Weight295.79 g/mol
Exact Mass295.05
IUPAC Name(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C13H14ClN3OS/c1-16-4-6-17(7-5-16)13(18)12-15-10-8-9(14)2-3-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyIAQXXQRUVZLWRM-UHFFFAOYSA-N
XLogP2.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 10379796) is (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IAQXXQRUVZLWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-16-4-6-17(7-5-16)13(18)12-15-10-8-9(14)2-3-11(10)19-12/h2-3,8H,4-7H2,1H3.
What are the key properties of (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 295.79 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-benzothiazol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10379796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).