2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C22H22N4O2S2 — CID 23942669

About 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23942669) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23942669
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3nc(C(C)C)ccc3C#N)n2)cc1
• InChI: InChI=1S/C22H22N4O2S2/c1-13(2)18-10-7-16(11-23)21(24-18)30-14(3)20(27)26-22-25-19(12-29-22)15-5-8-17(28-4)9-6-15/h5-10,12-14H,1-4H3,(H,25,26,27)
• InChIKey: SACZVMXNTWMWCX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23942669) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3nc(C(C)C)ccc3C#N)n2)cc1.

What is the InChIKey of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is SACZVMXNTWMWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-13(2)18-10-7-16(11-23)21(24-18)30-14(3)20(27)26-22-25-19(12-29-22)15-5-8-17(28-4)9-6-15/h5-10,12-14H,1-4H3,(H,25,26,27).

What are the key properties of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 438.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23942669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).