N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C19H19N5O3S — CID 15988300

IUPACN-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O3S/c1-3-27-13-6-4-12(5-7-13)20-16(25)9-8-15-21-22-19-23(2)18(26)17-14(24(15)19)10-11-28-17/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)
InChIKeyGLGJVXHOJVTVOT-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.61
Rot. Bonds6

About N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 15988300) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID15988300
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O3S/c1-3-27-13-6-4-12(5-7-13)20-16(25)9-8-15-21-22-19-23(2)18(26)17-14(24(15)19)10-11-28-17/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)
InChIKeyGLGJVXHOJVTVOT-UHFFFAOYSA-N
XLogP2.61
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 15988300) is N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is CCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is GLGJVXHOJVTVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-27-13-6-4-12(5-7-13)20-16(25)9-8-15-21-22-19-23(2)18(26)17-14(24(15)19)10-11-28-17/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25).
What are the key properties of N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 397.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 15988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).