N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

C19H18N4OS2 — CID 22552236

IUPACN-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCCN(C(=O)CSc1nncn2c1cc1sccc12)c1cccc(C)c1
InChIInChI=1S/C19H18N4OS2/c1-3-22(14-6-4-5-13(2)9-14)18(24)11-26-19-16-10-17-15(7-8-25-17)23(16)12-20-21-19/h4-10,12H,3,11H2,1-2H3
InChIKeyBSUBQMWNRFIKKF-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.40
Rot. Bonds5

About N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (PubChem CID 22552236) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
PubChem CID22552236
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC NameN-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCCN(C(=O)CSc1nncn2c1cc1sccc12)c1cccc(C)c1
InChIInChI=1S/C19H18N4OS2/c1-3-22(14-6-4-5-13(2)9-14)18(24)11-26-19-16-10-17-15(7-8-25-17)23(16)12-20-21-19/h4-10,12H,3,11H2,1-2H3
InChIKeyBSUBQMWNRFIKKF-UHFFFAOYSA-N
XLogP4.40
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552244
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 112684612
2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 149114226
2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4119835
N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552242
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
CID 145220187
N-ethyl-N-(3-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22579626
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966
N-(3-methylphenyl)-2-(4-methylphenyl)sulfanyl-N-propylacetamide
CID 17321405
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The IUPAC name of N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (CID 22552236) is N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is CCN(C(=O)CSc1nncn2c1cc1sccc12)c1cccc(C)c1.
What is the InChIKey of N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The InChIKey is BSUBQMWNRFIKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-3-22(14-6-4-5-13(2)9-14)18(24)11-26-19-16-10-17-15(7-8-25-17)23(16)12-20-21-19/h4-10,12H,3,11H2,1-2H3.
What are the key properties of N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).