N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide

C19H18N2O2S — CID 917057

IUPACN-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide
SMILESCC1(C)Cc2nc3scc(NC(=O)c4ccccc4)c3cc2CO1
InChIInChI=1S/C19H18N2O2S/c1-19(2)9-15-13(10-23-19)8-14-16(11-24-18(14)21-15)20-17(22)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyDYDMWTPFTRETEX-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.40
Rot. Bonds2

About N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide

N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide (PubChem CID 917057) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide.

Molecular Properties

Compound NameN-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide
PubChem CID917057
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC NameN-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide
SMILESCC1(C)Cc2nc3scc(NC(=O)c4ccccc4)c3cc2CO1
InChIInChI=1S/C19H18N2O2S/c1-19(2)9-15-13(10-23-19)8-14-16(11-24-18(14)21-15)20-17(22)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyDYDMWTPFTRETEX-UHFFFAOYSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide?
The IUPAC name of N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide (CID 917057) is N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide.
What is the SMILES notation for N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide?
The canonical SMILES for N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide is CC1(C)Cc2nc3scc(NC(=O)c4ccccc4)c3cc2CO1.
What is the InChIKey of N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide?
The InChIKey is DYDMWTPFTRETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2)9-15-13(10-23-19)8-14-16(11-24-18(14)21-15)20-17(22)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide?
N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide has a molecular weight of 338.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-6-yl)benzamide is sourced from PubChem (CID 917057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).