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

C22H21N5O3S2 — CID 23746182

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

3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23746182) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23746182
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CC(C)Cc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1
• InChI: InChI=1S/C22H21N5O3S2/c1-14(2)10-17-7-6-16(12-23)21(24-17)31-9-8-20(28)26-22-25-19(13-32-22)15-4-3-5-18(11-15)27(29)30/h3-7,11,13-14H,8-10H2,1-2H3,(H,25,26,28)
• InChIKey: OPCWATGMQPROCL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 121.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 23746182) is 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is CC(C)Cc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1.

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

The InChIKey is OPCWATGMQPROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14(2)10-17-7-6-16(12-23)21(24-17)31-9-8-20(28)26-22-25-19(13-32-22)15-4-3-5-18(11-15)27(29)30/h3-7,11,13-14H,8-10H2,1-2H3,(H,25,26,28).

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

3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 467.58 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23746182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).