5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

C31H37ClN6OS — CID 10153120

About 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide

5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10153120) has the molecular formula C31H37ClN6OS and a molecular weight of 577.20 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
• PubChem CID: 10153120
• Molecular Formula: C31H37ClN6OS
• Molecular Weight: 577.20 g/mol
• Exact Mass: 576.24
• IUPAC Name: 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
• SMILES: CC1CCCCN1CCCNC(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C31H37ClN6OS/c1-21-9-6-7-17-38(21)18-8-16-33-30(39)24-19-27(32)29(34-20-24)36-37-31(40)35-28-25-12-4-2-10-22(25)14-15-23-11-3-5-13-26(23)28/h2-5,10-13,19-21,28H,6-9,14-18H2,1H3,(H,33,39)(H,34,36)(H2,35,37,40)
• InChIKey: DEUHNGVQLODRJU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 81.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.20
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (CID 10153120) is 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is CC1CCCCN1CCCNC(=O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.

What is the InChIKey of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?

The InChIKey is DEUHNGVQLODRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6OS/c1-21-9-6-7-17-38(21)18-8-16-33-30(39)24-19-27(32)29(34-20-24)36-37-31(40)35-28-25-12-4-2-10-22(25)14-15-23-11-3-5-13-26(23)28/h2-5,10-13,19-21,28H,6-9,14-18H2,1H3,(H,33,39)(H,34,36)(H2,35,37,40).

What are the key properties of 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?

5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide has a molecular weight of 577.20 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10153120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).