(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone

C24H27N3O3S2 — CID 118013397

IUPAC(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
SMILESCc1ccc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)C(c4ccccc4)C3)sc2c1
InChIInChI=1S/C24H27N3O3S2/c1-17-7-8-20-22(15-17)31-24(25-20)26-11-12-27(21(16-26)18-5-3-2-4-6-18)23(28)19-9-13-32(29,30)14-10-19/h2-8,15,19,21H,9-14,16H2,1H3
InChIKeyYOEQRMODGMNOPB-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.82
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone (PubChem CID 118013397) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
PubChem CID118013397
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
SMILESCc1ccc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)C(c4ccccc4)C3)sc2c1
InChIInChI=1S/C24H27N3O3S2/c1-17-7-8-20-22(15-17)31-24(25-20)26-11-12-27(21(16-26)18-5-3-2-4-6-18)23(28)19-9-13-32(29,30)14-10-19/h2-8,15,19,21H,9-14,16H2,1H3
InChIKeyYOEQRMODGMNOPB-UHFFFAOYSA-N
XLogP3.82
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013367
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
N-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171335662
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369
1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
CID 42932681

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone (CID 118013397) is (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone is Cc1ccc2nc(N3CCN(C(=O)C4CCS(=O)(=O)CC4)C(c4ccccc4)C3)sc2c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone?
The InChIKey is YOEQRMODGMNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-17-7-8-20-22(15-17)31-24(25-20)26-11-12-27(21(16-26)18-5-3-2-4-6-18)23(28)19-9-13-32(29,30)14-10-19/h2-8,15,19,21H,9-14,16H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 118013397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).