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

C26H24ClN3O2S — CID 124748374

IUPAC(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN3O2S/c1-15-5-4-6-19(13-15)30-25(33)29-23-20-14-16(2)7-12-21(20)32-26(30,3)22(23)24(31)28-18-10-8-17(27)9-11-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33)/t22-,23+,26+/m1/s1
InChIKeyXHMXNVUUXHKRIN-UMFSSWHCSA-N
MW478.02 g/mol
LogP5.76
Rot. Bonds3

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

(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 124748374) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID124748374
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN3O2S/c1-15-5-4-6-19(13-15)30-25(33)29-23-20-14-16(2)7-12-21(20)32-26(30,3)22(23)24(31)28-18-10-8-17(27)9-11-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33)/t22-,23+,26+/m1/s1
InChIKeyXHMXNVUUXHKRIN-UMFSSWHCSA-N
XLogP5.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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Related Compounds

(1R,9R,13R)-N-(4-chlorophenyl)-4-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 92694046
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
(1S,9S,13R)-4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045375
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4232907
(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735837
(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,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045211
(1R,9R,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694271
N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5158471
(1S,9S,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694270
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045427
4-chloro-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 3456756

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 124748374) is (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is XHMXNVUUXHKRIN-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-15-5-4-6-19(13-15)30-25(33)29-23-20-14-16(2)7-12-21(20)32-26(30,3)22(23)24(31)28-18-10-8-17(27)9-11-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33)/t22-,23+,26+/m1/s1.
What are the key properties of (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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 478.02 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-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 124748374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).