4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C25H29N3O5S2 — CID 41136157

About 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 41136157) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 41136157
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H29N3O5S2/c1-2-11-28-20-16-21-22(33-15-14-32-21)17-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-12-5-3-4-6-13-27/h7-10,16-17H,2-6,11-15H2,1H3/b26-25-
• InChIKey: RSIUWLBHELVOET-QPLCGJKRSA-N
• XLogP: 4.19
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 41136157) is 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is RSIUWLBHELVOET-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-2-11-28-20-16-21-22(33-15-14-32-21)17-23(20)34-25(28)26-24(29)18-7-9-19(10-8-18)35(30,31)27-12-5-3-4-6-13-27/h7-10,16-17H,2-6,11-15H2,1H3/b26-25-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 515.66 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41136157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).