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

C31H30ClN5O2S — CID 10175163

IUPACN-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C31H30ClN5O2S/c32-27-18-24(30(39)37(16-17-38)20-21-8-2-1-3-9-21)19-33-29(27)35-36-31(40)34-28-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)28/h1-13,18-19,28,38H,14-17,20H2,(H,33,35)(H2,34,36,40)
InChIKeyBGZOHQJTKSRYTA-UHFFFAOYSA-N
MW572.13 g/mol
LogP5.05
Rot. Bonds8

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

N-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10175163) has the molecular formula C31H30ClN5O2S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
PubChem CID10175163
Molecular FormulaC31H30ClN5O2S
Molecular Weight572.13 g/mol
Exact Mass571.18
IUPAC NameN-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide
SMILESO=C(c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C31H30ClN5O2S/c32-27-18-24(30(39)37(16-17-38)20-21-8-2-1-3-9-21)19-33-29(27)35-36-31(40)34-28-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)28/h1-13,18-19,28,38H,14-17,20H2,(H,33,35)(H2,34,36,40)
InChIKeyBGZOHQJTKSRYTA-UHFFFAOYSA-N
XLogP5.05
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 N-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide (CID 10175163) is N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 N-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide is O=C(c1cnc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c(Cl)c1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 BGZOHQJTKSRYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2S/c32-27-18-24(30(39)37(16-17-38)20-21-8-2-1-3-9-21)19-33-29(27)35-36-31(40)34-28-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)28/h1-13,18-19,28,38H,14-17,20H2,(H,33,35)(H2,34,36,40).
What are the key properties of N-benzyl-5-chloro-N-(2-hydroxyethyl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamothioyl)hydrazinyl]pyridine-3-carboxamide?
N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 572.13 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-(2-hydroxyethyl)-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 10175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).