N-(2-methoxyphenyl)-4-(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)butanamide

C19H19N5O3S — CID 15988012

IUPACN-(2-methoxyphenyl)-4-(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)butanamide
SMILESCOc1ccccc1NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C19H19N5O3S/c1-23-18(26)17-13(10-11-28-17)24-15(21-22-19(23)24)8-5-9-16(25)20-12-6-3-4-7-14(12)27-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,25)
InChIKeyBAOOGMVJKNQYEM-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.61
Rot. Bonds6

About N-(2-methoxyphenyl)-4-(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)butanamide

N-(2-methoxyphenyl)-4-(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)butanamide (PubChem CID 15988012) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-(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)butanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-(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)butanamide
PubChem CID15988012
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-(2-methoxyphenyl)-4-(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)butanamide
SMILESCOc1ccccc1NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C19H19N5O3S/c1-23-18(26)17-13(10-11-28-17)24-15(21-22-19(23)24)8-5-9-16(25)20-12-6-3-4-7-14(12)27-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,25)
InChIKeyBAOOGMVJKNQYEM-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-(2-methoxyphenyl)-4-(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)butanamide?
The IUPAC name of N-(2-methoxyphenyl)-4-(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)butanamide (CID 15988012) is N-(2-methoxyphenyl)-4-(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)butanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-(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)butanamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-(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)butanamide is COc1ccccc1NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of N-(2-methoxyphenyl)-4-(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)butanamide?
The InChIKey is BAOOGMVJKNQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-23-18(26)17-13(10-11-28-17)24-15(21-22-19(23)24)8-5-9-16(25)20-12-6-3-4-7-14(12)27-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,25).
What are the key properties of N-(2-methoxyphenyl)-4-(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)butanamide?
N-(2-methoxyphenyl)-4-(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)butanamide 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-(2-methoxyphenyl)-4-(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)butanamide is sourced from PubChem (CID 15988012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).