(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

C22H24N4O2S — CID 90739051

IUPAC(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
SMILESCC(C)CNC(=S)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C22H24N4O2S/c1-13(2)11-23-21(29)24-12-15-10-18(24)19-20(27)26(22(28)25(15)19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18,27H,10-12H2,1-2H3,(H,23,29)/t15-,18-/m0/s1
InChIKeySZICMNVMRPCZJS-YJBOKZPZSA-N
MW408.53 g/mol
LogP3.33
Rot. Bonds3

About (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (PubChem CID 90739051) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

Molecular Properties

Compound Name(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
PubChem CID90739051
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
SMILESCC(C)CNC(=S)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C22H24N4O2S/c1-13(2)11-23-21(29)24-12-15-10-18(24)19-20(27)26(22(28)25(15)19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18,27H,10-12H2,1-2H3,(H,23,29)/t15-,18-/m0/s1
InChIKeySZICMNVMRPCZJS-YJBOKZPZSA-N
XLogP3.33
TPSA62.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?
The IUPAC name of (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (CID 90739051) is (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.
What is the SMILES notation for (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?
The canonical SMILES for (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is CC(C)CNC(=S)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12.
What is the InChIKey of (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?
The InChIKey is SZICMNVMRPCZJS-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13(2)11-23-21(29)24-12-15-10-18(24)19-20(27)26(22(28)25(15)19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18,27H,10-12H2,1-2H3,(H,23,29)/t15-,18-/m0/s1.
What are the key properties of (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?
(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide has a molecular weight of 408.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is sourced from PubChem (CID 90739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).