1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

C22H24ClN3O2S2 — CID 41325523

IUPAC1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-15-3-8-18(23)21-20(15)24-22(30-21)26-12-10-25(11-13-26)19(27)9-14-29-17-6-4-16(28-2)5-7-17/h3-8H,9-14H2,1-2H3
InChIKeyCZEMAXUJDHIUEN-UHFFFAOYSA-N
MW462.04 g/mol
LogP5.10
Rot. Bonds6

About 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 41325523) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID41325523
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC Name1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-15-3-8-18(23)21-20(15)24-22(30-21)26-12-10-25(11-13-26)19(27)9-14-29-17-6-4-16(28-2)5-7-17/h3-8H,9-14H2,1-2H3
InChIKeyCZEMAXUJDHIUEN-UHFFFAOYSA-N
XLogP5.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086324
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43983327
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086318
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43994858

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (CID 41325523) is 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SCCC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1.
What is the InChIKey of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is CZEMAXUJDHIUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-15-3-8-18(23)21-20(15)24-22(30-21)26-12-10-25(11-13-26)19(27)9-14-29-17-6-4-16(28-2)5-7-17/h3-8H,9-14H2,1-2H3.
What are the key properties of 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 462.04 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 41325523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).