(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C25H21Cl2N3O3S — CID 98045249

IUPAC(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-25-20(23(31)28-16-11-9-14(26)10-12-16)21(18-7-4-8-19(32-2)22(18)33-25)29-24(34)30(25)17-6-3-5-15(27)13-17/h3-13,20-21H,1-2H3,(H,28,31)(H,29,34)/t20-,21+,25+/m0/s1
InChIKeyZZIPKGXCAPAWOL-BPYKYCOYSA-N
MW514.43 g/mol
LogP5.80
Rot. Bonds4

About (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045249) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045249
Molecular FormulaC25H21Cl2N3O3S
Molecular Weight514.43 g/mol
Exact Mass513.07
IUPAC Name(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-25-20(23(31)28-16-11-9-14(26)10-12-16)21(18-7-4-8-19(32-2)22(18)33-25)29-24(34)30(25)17-6-3-5-15(27)13-17/h3-13,20-21H,1-2H3,(H,28,31)(H,29,34)/t20-,21+,25+/m0/s1
InChIKeyZZIPKGXCAPAWOL-BPYKYCOYSA-N
XLogP5.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-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

Related Compounds

(1S,9R,13R)-N,10-bis(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045245
(1S,9S,13S)-N-(4-chlorophenyl)-6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611503
(1S,9S,13R)-10-(4-chlorophenyl)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694109
(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045747
(1S,9R,13S)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045244
(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045743
(1R,9S,13S)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611602
(1R,9S,13S)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124747475
(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045326
(1S,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694111
10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3327858
(1R,9S,13R)-10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611582

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045249) is (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-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 (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1cccc2c1O[C@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Cl)c1.
What is the InChIKey of (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is ZZIPKGXCAPAWOL-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-25-20(23(31)28-16-11-9-14(26)10-12-16)21(18-7-4-8-19(32-2)22(18)33-25)29-24(34)30(25)17-6-3-5-15(27)13-17/h3-13,20-21H,1-2H3,(H,28,31)(H,29,34)/t20-,21+,25+/m0/s1.
What are the key properties of (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-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 514.43 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-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 98045249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).