(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C17H16BrN3OS2 — CID 41115816

IUPAC(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4ccc(Br)s4)CC3)nc12
InChIInChI=1S/C17H16BrN3OS2/c1-11-3-2-4-12-15(11)19-17(24-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)23-13/h2-6H,7-10H2,1H3
InChIKeyZPBFUZXXDXEPML-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.39
Rot. Bonds2

About (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41115816) has the molecular formula C17H16BrN3OS2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41115816
Molecular FormulaC17H16BrN3OS2
Molecular Weight422.37 g/mol
Exact Mass420.99
IUPAC Name(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4ccc(Br)s4)CC3)nc12
InChIInChI=1S/C17H16BrN3OS2/c1-11-3-2-4-12-15(11)19-17(24-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)23-13/h2-6H,7-10H2,1H3
InChIKeyZPBFUZXXDXEPML-UHFFFAOYSA-N
XLogP4.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41115816) is (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cccc2sc(N3CCN(C(=O)c4ccc(Br)s4)CC3)nc12.
What is the InChIKey of (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ZPBFUZXXDXEPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS2/c1-11-3-2-4-12-15(11)19-17(24-12)21-9-7-20(8-10-21)16(22)13-5-6-14(18)23-13/h2-6H,7-10H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 422.37 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41115816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).