4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C21H22ClN3O2S — CID 5092708

IUPAC4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-12-5-8-14(9-6-12)25-20(28)23-18-15-11-13(22)7-10-16(15)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)
InChIKeyFMPQCKISLAKUSP-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.90
Rot. Bonds2

About 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 5092708) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID5092708
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-12-5-8-14(9-6-12)25-20(28)23-18-15-11-13(22)7-10-16(15)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)
InChIKeyFMPQCKISLAKUSP-UHFFFAOYSA-N
XLogP3.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-chloro-N,N,9-trimethyl-10-(4-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 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 5092708) is 4-chloro-N,N,9-trimethyl-10-(4-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 4-chloro-N,N,9-trimethyl-10-(4-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 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1.
What is the InChIKey of 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is FMPQCKISLAKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-12-5-8-14(9-6-12)25-20(28)23-18-15-11-13(22)7-10-16(15)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28).
What are the key properties of 4-chloro-N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
4-chloro-N,N,9-trimethyl-10-(4-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 415.95 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N,9-trimethyl-10-(4-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 5092708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).