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

C25H25N3OS2 — CID 16841753

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

2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16841753) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 16841753
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCSc1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(C(C)C)cccc2s1
• InChI: InChI=1S/C25H25N3OS2/c1-4-30-21-13-6-5-11-20(21)24(29)28(16-18-10-7-8-15-26-18)25-27-23-19(17(2)3)12-9-14-22(23)31-25/h5-15,17H,4,16H2,1-3H3
• InChIKey: HSBXLPFQPZTVQE-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 16841753) is 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCSc1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(C(C)C)cccc2s1.

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

The InChIKey is HSBXLPFQPZTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-4-30-21-13-6-5-11-20(21)24(29)28(16-18-10-7-8-15-26-18)25-27-23-19(17(2)3)12-9-14-22(23)31-25/h5-15,17H,4,16H2,1-3H3.

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

2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 447.63 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16841753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).