N-(3,5-dimethylphenyl)-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

C19H19N5O2S — CID 15988280

IUPACN-(3,5-dimethylphenyl)-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
SMILESCc1cc(C)cc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C19H19N5O2S/c1-11-8-12(2)10-13(9-11)20-16(25)5-4-15-21-22-19-23(3)18(26)17-14(24(15)19)6-7-27-17/h6-10H,4-5H2,1-3H3,(H,20,25)
InChIKeyBEIAUWOHADIUAB-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.83
Rot. Bonds4

About N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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 15988280) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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 CID15988280
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN-(3,5-dimethylphenyl)-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
SMILESCc1cc(C)cc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C19H19N5O2S/c1-11-8-12(2)10-13(9-11)20-16(25)5-4-15-21-22-19-23(3)18(26)17-14(24(15)19)6-7-27-17/h6-10H,4-5H2,1-3H3,(H,20,25)
InChIKeyBEIAUWOHADIUAB-UHFFFAOYSA-N
XLogP2.83
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,5-dimethylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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 15988280) is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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 Cc1cc(C)cc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-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 BEIAUWOHADIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-11-8-12(2)10-13(9-11)20-16(25)5-4-15-21-22-19-23(3)18(26)17-14(24(15)19)6-7-27-17/h6-10H,4-5H2,1-3H3,(H,20,25).
What are the key properties of N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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 381.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-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 15988280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).