N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

C26H27N3OS2 — CID 43987678

About N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987678) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987678
• Molecular Formula: C26H27N3OS2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CC(C)Sc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)c1
• InChI: InChI=1S/C26H27N3OS2/c1-17(2)22-12-8-13-23-24(22)28-26(32-23)29(16-20-10-5-6-14-27-20)25(30)19-9-7-11-21(15-19)31-18(3)4/h5-15,17-18H,16H2,1-4H3
• InChIKey: CVRISTYSCYUTKW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 43987678) is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is CC(C)Sc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)c1.

What is the InChIKey of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is CVRISTYSCYUTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c1-17(2)22-12-8-13-23-24(22)28-26(32-23)29(16-20-10-5-6-14-27-20)25(30)19-9-7-11-21(15-19)31-18(3)4/h5-15,17-18H,16H2,1-4H3.

What are the key properties of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 461.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).