(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C21H21Cl2N3O2S — CID 100822498

IUPAC(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccccc3Cl)[C@@]1(C)Oc1ccc(Cl)cc12
InChIInChI=1S/C21H21Cl2N3O2S/c1-21-17(19(27)25(2)3)18(14-10-13(22)8-9-16(14)28-21)24-20(29)26(21)11-12-6-4-5-7-15(12)23/h4-10,17-18H,11H2,1-3H3,(H,24,29)/t17-,18+,21+/m1/s1
InChIKeyPWJJXGRJEATKPZ-LQWHRVPQSA-N
MW450.39 g/mol
LogP4.24
Rot. Bonds3

About (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 100822498) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID100822498
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccccc3Cl)[C@@]1(C)Oc1ccc(Cl)cc12
InChIInChI=1S/C21H21Cl2N3O2S/c1-21-17(19(27)25(2)3)18(14-10-13(22)8-9-16(14)28-21)24-20(29)26(21)11-12-6-4-5-7-15(12)23/h4-10,17-18H,11H2,1-3H3,(H,24,29)/t17-,18+,21+/m1/s1
InChIKeyPWJJXGRJEATKPZ-LQWHRVPQSA-N
XLogP4.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide 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,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 100822498) is (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CN(C)C(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccccc3Cl)[C@@]1(C)Oc1ccc(Cl)cc12.
What is the InChIKey of (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is PWJJXGRJEATKPZ-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-21-17(19(27)25(2)3)18(14-10-13(22)8-9-16(14)28-21)24-20(29)26(21)11-12-6-4-5-7-15(12)23/h4-10,17-18H,11H2,1-3H3,(H,24,29)/t17-,18+,21+/m1/s1.
What are the key properties of (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-4-chloro-10-[(2-chlorophenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 100822498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).