4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

C24H24N4O4S2 — CID 55693300

About 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (PubChem CID 55693300) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
• PubChem CID: 55693300
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
• SMILES: Cc1csc(Sc2ccc(C(=O)NCc3cccc(C(=O)N4CCCCC4)c3)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C24H24N4O4S2/c1-16-15-33-24(26-16)34-21-9-8-18(13-20(21)28(31)32)22(29)25-14-17-6-5-7-19(12-17)23(30)27-10-3-2-4-11-27/h5-9,12-13,15H,2-4,10-11,14H2,1H3,(H,25,29)
• InChIKey: NBWVZIDYHQXASA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (CID 55693300) is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is Cc1csc(Sc2ccc(C(=O)NCc3cccc(C(=O)N4CCCCC4)c3)cc2[N+](=O)[O-])n1.

What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?

The InChIKey is NBWVZIDYHQXASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-16-15-33-24(26-16)34-21-9-8-18(13-20(21)28(31)32)22(29)25-14-17-6-5-7-19(12-17)23(30)27-10-3-2-4-11-27/h5-9,12-13,15H,2-4,10-11,14H2,1H3,(H,25,29).

What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55693300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).