N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C21H23N3O3S — CID 38700824

IUPACN-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCOCCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIInChI=1S/C21H23N3O3S/c1-14-17-19(22-16-9-6-10-24(16)20(17)25)28-18(14)21(26)23(11-12-27-2)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyFXLVNIQPCMXRHL-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.00
Rot. Bonds6

About N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 38700824) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID38700824
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCOCCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIInChI=1S/C21H23N3O3S/c1-14-17-19(22-16-9-6-10-24(16)20(17)25)28-18(14)21(26)23(11-12-27-2)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
InChIKeyFXLVNIQPCMXRHL-UHFFFAOYSA-N
XLogP3.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24676564
N-benzyl-N-(2-methoxyethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 31236285
N-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520726
N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 33036210
4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 9456917
N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 42958706
4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55431359
3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
CID 39165077
N-(2-aminoethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 39161750
4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55602245
methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484525
N-[(3-bromophenyl)methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55595516

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 38700824) is N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is COCCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3.
What is the InChIKey of N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is FXLVNIQPCMXRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-17-19(22-16-9-6-10-24(16)20(17)25)28-18(14)21(26)23(11-12-27-2)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3.
What are the key properties of N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methoxyethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 38700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).