11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

C18H18N4O2S — CID 53210308

IUPAC11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCSc1ccc(CNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1
InChIInChI=1S/C18H18N4O2S/c1-11-14(15-16-19-7-8-22(16)10-21-18(15)24-11)17(23)20-9-12-3-5-13(25-2)6-4-12/h3-6,10H,7-9H2,1-2H3,(H,20,23)
InChIKeySXIBIOABTGESOT-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.98
Rot. Bonds4

About 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (PubChem CID 53210308) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
PubChem CID53210308
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCSc1ccc(CNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1
InChIInChI=1S/C18H18N4O2S/c1-11-14(15-16-19-7-8-22(16)10-21-18(15)24-11)17(23)20-9-12-3-5-13(25-2)6-4-12/h3-6,10H,7-9H2,1-2H3,(H,20,23)
InChIKeySXIBIOABTGESOT-UHFFFAOYSA-N
XLogP2.98
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide with MolForge

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Related Compounds

N-ethyl-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 71034442
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210254
N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210163
N-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210253
N-(2,5-dimethylphenyl)-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210244
11-methyl-N-(4-methyl-1,3-thiazol-2-yl)-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210211
2,4,5-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 38710650
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
N-[[4-(hydroxymethyl)phenyl]methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 107231330
N-[(4-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167923
N-[(4-methylsulfanylphenyl)methyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848410
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The IUPAC name of 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (CID 53210308) is 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.
What is the SMILES notation for 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The canonical SMILES for 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is CSc1ccc(CNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1.
What is the InChIKey of 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The InChIKey is SXIBIOABTGESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-14(15-16-19-7-8-22(16)10-21-18(15)24-11)17(23)20-9-12-3-5-13(25-2)6-4-12/h3-6,10H,7-9H2,1-2H3,(H,20,23).
What are the key properties of 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is sourced from PubChem (CID 53210308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).