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

C21H23N3O2S — CID 98045682

IUPAC(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N[C@@]2(C)Oc2ccc(C)cc23)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-11-5-7-15(13(3)9-11)22-19(25)17-18-14-10-12(2)6-8-16(14)26-21(17,4)24-20(27)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,27)/t17-,18-,21-/m0/s1
InChIKeyHFSMKRDADMRIGN-WFXMLNOXSA-N
MW381.50 g/mol
LogP3.49
Rot. Bonds2

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

(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045682) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045682
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N[C@@]2(C)Oc2ccc(C)cc23)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-11-5-7-15(13(3)9-11)22-19(25)17-18-14-10-12(2)6-8-16(14)26-21(17,4)24-20(27)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,27)/t17-,18-,21-/m0/s1
InChIKeyHFSMKRDADMRIGN-WFXMLNOXSA-N
XLogP3.49
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,9R,13R)-4-chloro-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045814
(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045828
N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5225054
(1R,9S,13S)-4-bromo-N-(2,4-dimethylphenyl)-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 99947595
4-bromo-N-(2,4-dimethylphenyl)-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 4250472
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-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 92694169
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-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 93191984
(1R,9R,13R)-N-(2,4-dimethylphenyl)-4-methoxy-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 92694147
N-(2,4-dimethylphenyl)-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 3592406
(1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197106
(1R,9S,13R)-N-(2,4-dimethylphenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045542
(1S,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92958743

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045682) is (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N[C@@]2(C)Oc2ccc(C)cc23)c(C)c1.
What is the InChIKey of (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is HFSMKRDADMRIGN-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-11-5-7-15(13(3)9-11)22-19(25)17-18-14-10-12(2)6-8-16(14)26-21(17,4)24-20(27)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,27)/t17-,18-,21-/m0/s1.
What are the key properties of (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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 381.50 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-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 98045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).