N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C25H31N5O3S — CID 40862482

About N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 40862482) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 40862482
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H31N5O3S/c1-18-7-3-6-16-29(18)21-11-9-20(10-12-21)26-25(34)27-24(31)19-8-13-22(23(17-19)30(32)33)28-14-4-2-5-15-28/h8-13,17-18H,2-7,14-16H2,1H3,(H2,26,27,31,34)/t18-/m0/s1
• InChIKey: GLJHKYPMWNIGDM-SFHVURJKSA-N
• XLogP: 5.09
• TPSA: 90.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 40862482) is N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is C[C@H]1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is GLJHKYPMWNIGDM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-18-7-3-6-16-29(18)21-11-9-20(10-12-21)26-25(34)27-24(31)19-8-13-22(23(17-19)30(32)33)28-14-4-2-5-15-28/h8-13,17-18H,2-7,14-16H2,1H3,(H2,26,27,31,34)/t18-/m0/s1.

What are the key properties of N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 481.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 40862482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).