4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

C29H31N5O4S — CID 22498482

About 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 22498482) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 22498482
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• SMILES: C=C(C(=O)N1CCNC(C(=O)NCc2ccccn2)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H31N5O4S/c1-19(2)23-9-4-5-10-26(23)39-27-12-11-21(16-25(27)34(37)38)20(3)29(36)33-15-14-31-24(18-33)28(35)32-17-22-8-6-7-13-30-22/h4-13,16,19,24,31H,3,14-15,17-18H2,1-2H3,(H,32,35)
• InChIKey: ORAPDPZUZGUWMO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (CID 22498482) is 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is C=C(C(=O)N1CCNC(C(=O)NCc2ccccn2)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?

The InChIKey is ORAPDPZUZGUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-19(2)23-9-4-5-10-26(23)39-27-12-11-21(16-25(27)34(37)38)20(3)29(36)33-15-14-31-24(18-33)28(35)32-17-22-8-6-7-13-30-22/h4-13,16,19,24,31H,3,14-15,17-18H2,1-2H3,(H,32,35).

What are the key properties of 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?

4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22498482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).