3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide

C26H22N6O4S2 — CID 23833182

About 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide

3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 23833182) has the molecular formula C26H22N6O4S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 23833182
• Molecular Formula: C26H22N6O4S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.11
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
• SMILES: COc1cc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3nc4ccccc4s3)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C26H22N6O4S2/c1-34-18-10-14(11-19(35-2)23(18)36-3)22-15(12-27)24(29)32-25(16(22)13-28)37-9-8-21(33)31-26-30-17-6-4-5-7-20(17)38-26/h4-7,10-11H,8-9H2,1-3H3,(H2,29,32)(H,30,31,33)
• InChIKey: DKEMVFXRPOJWTL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 156.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide (CID 23833182) is 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide is COc1cc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3nc4ccccc4s3)c2C#N)cc(OC)c1OC.

What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide?

The InChIKey is DKEMVFXRPOJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S2/c1-34-18-10-14(11-19(35-2)23(18)36-3)22-15(12-27)24(29)32-25(16(22)13-28)37-9-8-21(33)31-26-30-17-6-4-5-7-20(17)38-26/h4-7,10-11H,8-9H2,1-3H3,(H2,29,32)(H,30,31,33).

What are the key properties of 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide?

3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 546.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 23833182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).