(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C20H21N3O2S — CID 98611756

IUPAC(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C20H21N3O2S/c1-20-16(18(24)22(2)3)17(14-11-7-8-12-15(14)25-20)21-19(26)23(20)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3,(H,21,26)/t16-,17+,20+/m1/s1
InChIKeyNCMXJSUKDAAOHL-UWVAXJGDSA-N
MW367.47 g/mol
LogP2.94
Rot. Bonds2

About (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 98611756) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID98611756
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C20H21N3O2S/c1-20-16(18(24)22(2)3)17(14-11-7-8-12-15(14)25-20)21-19(26)23(20)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3,(H,21,26)/t16-,17+,20+/m1/s1
InChIKeyNCMXJSUKDAAOHL-UWVAXJGDSA-N
XLogP2.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-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 (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 98611756) is (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-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 (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is CN(C)C(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1ccccc12.
What is the InChIKey of (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is NCMXJSUKDAAOHL-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20-16(18(24)22(2)3)17(14-11-7-8-12-15(14)25-20)21-19(26)23(20)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3,(H,21,26)/t16-,17+,20+/m1/s1.
What are the key properties of (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 98611756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).