3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one

C19H21N3OS2 — CID 9180739

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3OS2/c23-19(6-5-18-20-16-3-1-2-4-17(16)25-18)22-10-8-21(9-11-22)13-15-7-12-24-14-15/h1-4,7,12,14H,5-6,8-11,13H2
InChIKeyOMUJJLJHNPTHPA-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.63
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 9180739) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID9180739
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3OS2/c23-19(6-5-18-20-16-3-1-2-4-17(16)25-18)22-10-8-21(9-11-22)13-15-7-12-24-14-15/h1-4,7,12,14H,5-6,8-11,13H2
InChIKeyOMUJJLJHNPTHPA-UHFFFAOYSA-N
XLogP3.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one (CID 9180739) is 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is OMUJJLJHNPTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c23-19(6-5-18-20-16-3-1-2-4-17(16)25-18)22-10-8-21(9-11-22)13-15-7-12-24-14-15/h1-4,7,12,14H,5-6,8-11,13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 371.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9180739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).