10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C25H28N4O3S2 — CID 123575579

About 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 123575579) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

• Compound Name: 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PubChem CID: 123575579
• Molecular Formula: C25H28N4O3S2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.16
• IUPAC Name: 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• SMILES: C=C(C)C1CN(Cc2ccccn2)C(=O)C2CCCC1N2S(=O)(=O)c1ccc2nc(C)sc2c1
• InChI: InChI=1S/C25H28N4O3S2/c1-16(2)20-15-28(14-18-7-4-5-12-26-18)25(30)23-9-6-8-22(20)29(23)34(31,32)19-10-11-21-24(13-19)33-17(3)27-21/h4-5,7,10-13,20,22-23H,1,6,8-9,14-15H2,2-3H3
• InChIKey: ZSIRYXMAEZVMOA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The IUPAC name of 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 123575579) is 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

What is the SMILES notation for 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The canonical SMILES for 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is C=C(C)C1CN(Cc2ccccn2)C(=O)C2CCCC1N2S(=O)(=O)c1ccc2nc(C)sc2c1.

What is the InChIKey of 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The InChIKey is ZSIRYXMAEZVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-16(2)20-15-28(14-18-7-4-5-12-26-18)25(30)23-9-6-8-22(20)29(23)34(31,32)19-10-11-21-24(13-19)33-17(3)27-21/h4-5,7,10-13,20,22-23H,1,6,8-9,14-15H2,2-3H3.

What are the key properties of 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 496.66 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-5-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 123575579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).