4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 43978669) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name	4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID	43978669
Molecular Formula	C25H25N3O5S2
Molecular Weight	511.63 g/mol
Exact Mass	511.12
IUPAC Name	4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILES	C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc3c(cc21)OCO3
InChI	InChI=1S/C25H25N3O5S2/c1-4-9-28-20-11-21-22(33-15-32-21)12-23(20)34-25(28)26-24(29)18-5-7-19(8-6-18)35(30,31)27-13-16(2)10-17(3)14-27/h1,5-8,11-12,16-17H,9-10,13-15H2,2-3H3/b26-25-
InChIKey	LZDDVEQRAYQGEM-QPLCGJKRSA-N
XLogP	3.47
TPSA	90.20 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 43978669) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The InChIKey is LZDDVEQRAYQGEM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-4-9-28-20-11-21-22(33-15-32-21)12-23(20)34-25(28)26-24(29)18-5-7-19(8-6-18)35(30,31)27-13-16(2)10-17(3)14-27/h1,5-8,11-12,16-17H,9-10,13-15H2,2-3H3/b26-25-.

What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 511.63 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 43978669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).