N-[(4-methoxyphenyl)methyl]-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 7245567

IUPACN-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O3S/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-8-16(25)20-11-12-3-5-13(27-2)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeySCMBCNUWOKETKH-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.90
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 7245567) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 CID7245567
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-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
SMILESCOc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O3S/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-8-16(25)20-11-12-3-5-13(27-2)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeySCMBCNUWOKETKH-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 7245567) is N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 COc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-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 SCMBCNUWOKETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-8-16(25)20-11-12-3-5-13(27-2)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-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 7245567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).