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

C17H18ClN3OS2 — CID 119471425

IUPAC[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc(-c2nc3ccccc3s2)s1.Cl
InChIInChI=1S/C17H17N3OS2.ClH/c1-11-10-18-8-9-20(11)17(21)15-7-6-14(22-15)16-19-12-4-2-3-5-13(12)23-16;/h2-7,11,18H,8-10H2,1H3;1H
InChIKeyXUDDEJFUOQNJKR-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.88
Rot. Bonds2

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

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119471425) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119471425
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccc(-c2nc3ccccc3s2)s1.Cl
InChIInChI=1S/C17H17N3OS2.ClH/c1-11-10-18-8-9-20(11)17(21)15-7-6-14(22-15)16-19-12-4-2-3-5-13(12)23-16;/h2-7,11,18H,8-10H2,1H3;1H
InChIKeyXUDDEJFUOQNJKR-UHFFFAOYSA-N
XLogP3.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197
(5-bromothiophen-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705475
(5-chlorothiophen-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704719
[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperazin-1-yl)methanone
CID 119470707
(2-methylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone;hydrochloride
CID 119472440
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
[(2R)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 82705008

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119471425) is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC1CNCCN1C(=O)c1ccc(-c2nc3ccccc3s2)s1.Cl.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is XUDDEJFUOQNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2.ClH/c1-11-10-18-8-9-20(11)17(21)15-7-6-14(22-15)16-19-12-4-2-3-5-13(12)23-16;/h2-7,11,18H,8-10H2,1H3;1H.
What are the key properties of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 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]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119471425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).