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)-N-(3-methylsulfanylphenyl)butanamide

C19H19N5O2S2 — CID 7184636

IUPAC4-(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)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C19H19N5O2S2/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-4-8-16(25)20-12-5-3-6-13(11-12)27-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,20,25)
InChIKeyJXYKGQOLPDLPMC-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.33
Rot. Bonds6

About 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)-N-(3-methylsulfanylphenyl)butanamide

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)-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 7184636) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 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)-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(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)-N-(3-methylsulfanylphenyl)butanamide
PubChem CID7184636
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name4-(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)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIInChI=1S/C19H19N5O2S2/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-4-8-16(25)20-12-5-3-6-13(11-12)27-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,20,25)
InChIKeyJXYKGQOLPDLPMC-UHFFFAOYSA-N
XLogP3.33
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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)-N-(3-methylsulfanylphenyl)butanamide with MolForge

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Related Compounds

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)-N-phenylbutanamide
CID 6624747
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)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
N-(3,5-dimethoxyphenyl)-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 20904576
N-(3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904694
N-(3,4-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 15988278
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide
CID 20904633
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
N-(4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904682
N-(3-chloro-4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904680
azane;methanediolate;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)-N-(2-phenylethyl)butanamide
CID 161022065
N-(3,4-dimethoxyphenyl)-4-[8-(3-methoxypropyl)-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 20904597
N-(4-bromo-3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 18590889

Frequently Asked Questions

What is the IUPAC name of 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)-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 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)-N-(3-methylsulfanylphenyl)butanamide (CID 7184636) is 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)-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 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)-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 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)-N-(3-methylsulfanylphenyl)butanamide is CSc1cccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1.
What is the InChIKey of 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)-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is JXYKGQOLPDLPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-23-18(26)17-14(9-10-28-17)24-15(21-22-19(23)24)7-4-8-16(25)20-12-5-3-6-13(11-12)27-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,20,25).
What are the key properties of 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)-N-(3-methylsulfanylphenyl)butanamide?
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)-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 413.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 7184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).