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-(4-methoxyphenyl)acetamide

C19H20N4O4S — CID 3711151

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-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1
InChIInChI=1S/C19H20N4O4S/c1-19(2)8-13-14(10-27-19)28-17-16(13)18(25)23(22-21-17)9-15(24)20-11-4-6-12(26-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyMONLTSXWCAJCLL-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.35
Rot. Bonds4

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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide (PubChem CID 3711151) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide
PubChem CID3711151
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
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-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1
InChIInChI=1S/C19H20N4O4S/c1-19(2)8-13-14(10-27-19)28-17-16(13)18(25)23(22-21-17)9-15(24)20-11-4-6-12(26-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,20,24)
InChIKeyMONLTSXWCAJCLL-UHFFFAOYSA-N
XLogP2.35
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide (CID 3711151) 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-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1.
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-(4-methoxyphenyl)acetamide?
The InChIKey is MONLTSXWCAJCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-19(2)8-13-14(10-27-19)28-17-16(13)18(25)23(22-21-17)9-15(24)20-11-4-6-12(26-3)7-5-11/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-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3711151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).