(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C18H17Cl2N3OS2 — CID 16874776

IUPAC(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2cc1C
InChIInChI=1S/C18H17Cl2N3OS2/c1-10-7-13-14(8-11(10)2)25-18(21-13)23-5-3-22(4-6-23)17(24)12-9-15(19)26-16(12)20/h7-9H,3-6H2,1-2H3
InChIKeyNRFQUUFXLXDRPI-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.24
Rot. Bonds2

About (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16874776) has the molecular formula C18H17Cl2N3OS2 and a molecular weight of 426.39 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16874776
Molecular FormulaC18H17Cl2N3OS2
Molecular Weight426.39 g/mol
Exact Mass425.02
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2cc1C
InChIInChI=1S/C18H17Cl2N3OS2/c1-10-7-13-14(8-11(10)2)25-18(21-13)23-5-3-22(4-6-23)17(24)12-9-15(19)26-16(12)20/h7-9H,3-6H2,1-2H3
InChIKeyNRFQUUFXLXDRPI-UHFFFAOYSA-N
XLogP5.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
(2,5-dichlorothiophen-3-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 51306337
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874813
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16874776) is (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2cc1C.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is NRFQUUFXLXDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS2/c1-10-7-13-14(8-11(10)2)25-18(21-13)23-5-3-22(4-6-23)17(24)12-9-15(19)26-16(12)20/h7-9H,3-6H2,1-2H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 426.39 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16874776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).