N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

C37H37N3O5S3 — CID 43950953

About N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (PubChem CID 43950953) has the molecular formula C37H37N3O5S3 and a molecular weight of 699.92 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• PubChem CID: 43950953
• Molecular Formula: C37H37N3O5S3
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.19
• IUPAC Name: N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• SMILES: Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C37H37N3O5S3/c1-22-31(16-23-9-14-28-29(15-23)45-21-44-28)47-35(32(22)34-38-27-7-5-6-8-30(27)46-34)39-33(41)24-10-12-26(13-11-24)48(42,43)40-20-37(4)18-25(40)17-36(2,3)19-37/h5-15,25H,16-21H2,1-4H3,(H,39,41)
• InChIKey: URMSQZQVAWZUOU-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (CID 43950953) is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc2)c1-c1nc2ccccc2s1.

What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The InChIKey is URMSQZQVAWZUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5S3/c1-22-31(16-23-9-14-28-29(15-23)45-21-44-28)47-35(32(22)34-38-27-7-5-6-8-30(27)46-34)39-33(41)24-10-12-26(13-11-24)48(42,43)40-20-37(4)18-25(40)17-36(2,3)19-37/h5-15,25H,16-21H2,1-4H3,(H,39,41).

What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide has a molecular weight of 699.92 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 43950953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).