(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C24H33N3O2S — CID 5303159

IUPAC(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C24H33N3O2S/c1-28-19-8-9-22(29-2)20(14-19)25-24(30)27-11-5-6-16-12-17-13-18(23(16)27)15-26-10-4-3-7-21(17)26/h8-9,12,14,17-18,21,23H,3-7,10-11,13,15H2,1-2H3,(H,25,30)/t17-,18-,21-,23-/m1/s1
InChIKeyJILIKVVEDRWWEM-SVVKQXANSA-N
MW427.61 g/mol
LogP4.30
Rot. Bonds3

About (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 5303159) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID5303159
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1
InChIInChI=1S/C24H33N3O2S/c1-28-19-8-9-22(29-2)20(14-19)25-24(30)27-11-5-6-16-12-17-13-18(23(16)27)15-26-10-4-3-7-21(17)26/h8-9,12,14,17-18,21,23H,3-7,10-11,13,15H2,1-2H3,(H,25,30)/t17-,18-,21-,23-/m1/s1
InChIKeyJILIKVVEDRWWEM-SVVKQXANSA-N
XLogP4.30
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483
(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92980805
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153639
4-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 146032436
(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153920
(1R,2S,9R,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92970698
(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171157063
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(5-methoxyindol-1-yl)propan-1-one
CID 171152687
(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364175

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 5303159) is (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCCC3=C[C@@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c1.
What is the InChIKey of (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is JILIKVVEDRWWEM-SVVKQXANSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-28-19-8-9-22(29-2)20(14-19)25-24(30)27-11-5-6-16-12-17-13-18(23(16)27)15-26-10-4-3-7-21(17)26/h8-9,12,14,17-18,21,23H,3-7,10-11,13,15H2,1-2H3,(H,25,30)/t17-,18-,21-,23-/m1/s1.
What are the key properties of (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 427.61 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 5303159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).