N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C20H21N3O3S — CID 42958706

IUPACN-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCOC(CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-12-16-19(22-15-9-6-10-23(15)20(16)25)27-17(12)18(24)21-11-14(26-2)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,21,24)
InChIKeyOMNXWOAVRWPCDW-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.83
Rot. Bonds5

About N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 42958706) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID42958706
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCOC(CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-12-16-19(22-15-9-6-10-23(15)20(16)25)27-17(12)18(24)21-11-14(26-2)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,21,24)
InChIKeyOMNXWOAVRWPCDW-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 42958706) is N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is COC(CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is OMNXWOAVRWPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-16-19(22-15-9-6-10-23(15)20(16)25)27-17(12)18(24)21-11-14(26-2)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,21,24).
What are the key properties of N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 42958706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).