1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide

C20H20ClN3O5S3 — CID 25302139

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 25302139) has the molecular formula C20H20ClN3O5S3 and a molecular weight of 514.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
• PubChem CID: 25302139
• Molecular Formula: C20H20ClN3O5S3
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
• SMILES: Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H20ClN3O5S3/c1-23-13-10-14-15(29-9-8-28-14)11-16(13)30-20(23)22-19(25)12-4-6-24(7-5-12)32(26,27)18-3-2-17(21)31-18/h2-3,10-12H,4-9H2,1H3/b22-20-
• InChIKey: XKOZGFSOJHJEHZ-XDOYNYLZSA-N
• XLogP: 3.25
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 25302139) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide is Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide?

The InChIKey is XKOZGFSOJHJEHZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20ClN3O5S3/c1-23-13-10-14-15(29-9-8-28-14)11-16(13)30-20(23)22-19(25)12-4-6-24(7-5-12)32(26,27)18-3-2-17(21)31-18/h2-3,10-12H,4-9H2,1H3/b22-20-.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 25302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).