(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide

C27H34N2O3S — CID 16748379

IUPAC(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide
SMILESCOc1ccc(C2(CNC(=S)[C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)OCCO2)cc1
InChIInChI=1S/C27H34N2O3S/c1-18-4-6-19(7-5-18)23-16-21-10-13-24(29(21)2)25(23)26(33)28-17-27(31-14-15-32-27)20-8-11-22(30-3)12-9-20/h4-9,11-12,21,23-25H,10,13-17H2,1-3H3,(H,28,33)/t21-,23+,24+,25-/m0/s1
InChIKeySDHCTBSBFKZCPN-QVQNZMNRSA-N
MW466.65 g/mol
LogP4.39
Rot. Bonds6

About (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide

(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide (PubChem CID 16748379) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide
PubChem CID16748379
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Name(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide
SMILESCOc1ccc(C2(CNC(=S)[C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)OCCO2)cc1
InChIInChI=1S/C27H34N2O3S/c1-18-4-6-19(7-5-18)23-16-21-10-13-24(29(21)2)25(23)26(33)28-17-27(31-14-15-32-27)20-8-11-22(30-3)12-9-20/h4-9,11-12,21,23-25H,10,13-17H2,1-3H3,(H,28,33)/t21-,23+,24+,25-/m0/s1
InChIKeySDHCTBSBFKZCPN-QVQNZMNRSA-N
XLogP4.39
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-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 (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide?
The IUPAC name of (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide (CID 16748379) is (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide.
What is the SMILES notation for (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide?
The canonical SMILES for (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide is COc1ccc(C2(CNC(=S)[C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)OCCO2)cc1.
What is the InChIKey of (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide?
The InChIKey is SDHCTBSBFKZCPN-QVQNZMNRSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-18-4-6-19(7-5-18)23-16-21-10-13-24(29(21)2)25(23)26(33)28-17-27(31-14-15-32-27)20-8-11-22(30-3)12-9-20/h4-9,11-12,21,23-25H,10,13-17H2,1-3H3,(H,28,33)/t21-,23+,24+,25-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide?
(1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide has a molecular weight of 466.65 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-N-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carbothioamide is sourced from PubChem (CID 16748379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).