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

C21H23N3O3S — CID 5082873

IUPACN-(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
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-11-5-7-15(12(2)9-11)22-19(25)17-18-14-10-13(26-4)6-8-16(14)27-21(17,3)24-20(28)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,28)
InChIKeySKGFNVJFCBPWOT-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.19
Rot. Bonds3

About 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

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 (PubChem CID 5082873) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID5082873
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(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
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-11-5-7-15(12(2)9-11)22-19(25)17-18-14-10-13(26-4)6-8-16(14)27-21(17,3)24-20(28)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,28)
InChIKeySKGFNVJFCBPWOT-UHFFFAOYSA-N
XLogP3.19
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 5082873) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is SKGFNVJFCBPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-11-5-7-15(12(2)9-11)22-19(25)17-18-14-10-13(26-4)6-8-16(14)27-21(17,3)24-20(28)23-18/h5-10,17-18H,1-4H3,(H,22,25)(H2,23,24,28).
What are the key properties of 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?
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 has a molecular weight of 397.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5082873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).