6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one

C22H27N3O3S2 — CID 53075128

IUPAC6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C22H27N3O3S2/c1-4-9-25-19-8-7-18(15-21(19)29-22(25)26)30(27,28)24-12-10-23(11-13-24)20-14-16(2)5-6-17(20)3/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyTVXUSHYHUNOPFA-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.60
Rot. Bonds5

About 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one

6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (PubChem CID 53075128) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
PubChem CID53075128
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C22H27N3O3S2/c1-4-9-25-19-8-7-18(15-21(19)29-22(25)26)30(27,28)24-12-10-23(11-13-24)20-14-16(2)5-6-17(20)3/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyTVXUSHYHUNOPFA-UHFFFAOYSA-N
XLogP3.60
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-piperazin-1-ylsulfonyl-3-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 155823361
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 95086875
6-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53112853
6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 71843396
N-(4-methylcyclohexyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106361
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one (CID 53075128) is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21.
What is the InChIKey of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
The InChIKey is TVXUSHYHUNOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-4-9-25-19-8-7-18(15-21(19)29-22(25)26)30(27,28)24-12-10-23(11-13-24)20-14-16(2)5-6-17(20)3/h5-8,14-15H,4,9-13H2,1-3H3.
What are the key properties of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one?
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one has a molecular weight of 445.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).