N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C21H23N3O2S — CID 3469371

IUPACN,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1
InChIInChI=1S/C21H23N3O2S/c1-13-9-11-14(12-10-13)24-20(27)22-18-15-7-5-6-8-16(15)26-21(24,2)17(18)19(25)23(3)4/h5-12,17-18H,1-4H3,(H,22,27)
InChIKeySOFOHNSSJHEKBZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.24
Rot. Bonds2

About N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 3469371) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound NameN,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID3469371
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1
InChIInChI=1S/C21H23N3O2S/c1-13-9-11-14(12-10-13)24-20(27)22-18-15-7-5-6-8-16(15)26-21(24,2)17(18)19(25)23(3)4/h5-12,17-18H,1-4H3,(H,22,27)
InChIKeySOFOHNSSJHEKBZ-UHFFFAOYSA-N
XLogP3.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 3469371) is N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.
What is the SMILES notation for N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is Cc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1.
What is the InChIKey of N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is SOFOHNSSJHEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-9-11-14(12-10-13)24-20(27)22-18-15-7-5-6-8-16(15)26-21(24,2)17(18)19(25)23(3)4/h5-12,17-18H,1-4H3,(H,22,27).
What are the key properties of N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 3469371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).