1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone

C22H25N3O3S2 — CID 41116653

IUPAC1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-15-4-8-18(9-5-15)30(27,28)14-19(26)24-10-12-25(13-11-24)22-23-20-16(2)6-7-17(3)21(20)29-22/h4-9H,10-14H2,1-3H3
InChIKeyVWVGHNNBFJCEMQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone (PubChem CID 41116653) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
PubChem CID41116653
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-15-4-8-18(9-5-15)30(27,28)14-19(26)24-10-12-25(13-11-24)22-23-20-16(2)6-7-17(3)21(20)29-22/h4-9H,10-14H2,1-3H3
InChIKeyVWVGHNNBFJCEMQ-UHFFFAOYSA-N
XLogP3.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 41116654
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
2-(4-chlorophenyl)sulfonyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115912
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597390
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41320110
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539984

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone (CID 41116653) is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(C)ccc(C)c4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is VWVGHNNBFJCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-4-8-18(9-5-15)30(27,28)14-19(26)24-10-12-25(13-11-24)22-23-20-16(2)6-7-17(3)21(20)29-22/h4-9H,10-14H2,1-3H3.
What are the key properties of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone?
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 443.59 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 41116653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).