N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H25N5O4S2 — CID 3783715

About N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3783715) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3783715
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NCc3ccccc3[N+](=O)[O-])cs2)CC1
• InChI: InChI=1S/C25H25N5O4S2/c1-2-14-35-24-19(7-5-11-26-24)25(32)29-12-9-17(10-13-29)23-28-20(16-36-23)22(31)27-15-18-6-3-4-8-21(18)30(33)34/h2-8,11,16-17H,1,9-10,12-15H2,(H,27,31)
• InChIKey: RPEPPSXWKIJNGK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3783715) is N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NCc3ccccc3[N+](=O)[O-])cs2)CC1.

What is the InChIKey of N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is RPEPPSXWKIJNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-2-14-35-24-19(7-5-11-26-24)25(32)29-12-9-17(10-13-29)23-28-20(16-36-23)22(31)27-15-18-6-3-4-8-21(18)30(33)34/h2-8,11,16-17H,1,9-10,12-15H2,(H,27,31).

What are the key properties of N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3783715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).