2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide

C19H20N4O3S — CID 3728741

IUPAC2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)c1
InChIInChI=1S/C19H20N4O3S/c1-11-5-4-6-12(7-11)20-15(24)9-23-18(25)16-13-8-19(2,3)26-10-14(13)27-17(16)21-22-23/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyLTIOXXHJUBMIAE-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.65
Rot. Bonds3

About 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide

2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide (PubChem CID 3728741) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide
PubChem CID3728741
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)c1
InChIInChI=1S/C19H20N4O3S/c1-11-5-4-6-12(7-11)20-15(24)9-23-18(25)16-13-8-19(2,3)26-10-14(13)27-17(16)21-22-23/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyLTIOXXHJUBMIAE-UHFFFAOYSA-N
XLogP2.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide (CID 3728741) is 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)c1.
What is the InChIKey of 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is LTIOXXHJUBMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11-5-4-6-12(7-11)20-15(24)9-23-18(25)16-13-8-19(2,3)26-10-14(13)27-17(16)21-22-23/h4-7H,8-10H2,1-3H3,(H,20,24).
What are the key properties of 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide?
2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3728741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).