N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C22H24N2O3S — CID 20916362

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-4-27-18-9-8-15(10-19(18)26-3)12-23-22(25)17-11-16-6-5-7-20-21(16)24(17)13-14(2)28-20/h5-11,14H,4,12-13H2,1-3H3,(H,23,25)
InChIKeyFFZSFAKVMUVOSQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.47
Rot. Bonds6

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 20916362) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID20916362
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCOc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1OC
InChIInChI=1S/C22H24N2O3S/c1-4-27-18-9-8-15(10-19(18)26-3)12-23-22(25)17-11-16-6-5-7-20-21(16)24(17)13-14(2)28-20/h5-11,14H,4,12-13H2,1-3H3,(H,23,25)
InChIKeyFFZSFAKVMUVOSQ-UHFFFAOYSA-N
XLogP4.47
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide with MolForge

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049730
(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864536
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 43398915
tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56513294
N-[(3-ethoxy-4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 46287283
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
N-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-2-methylbenzamide
CID 46434205
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1-(1-methylpiperidin-4-yl)imidazole-4-carboxamide
CID 53181549
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylindole-2-carboxamide
CID 55876041
3,4-diethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261631

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 20916362) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is CCOc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is FFZSFAKVMUVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-27-18-9-8-15(10-19(18)26-3)12-23-22(25)17-11-16-6-5-7-20-21(16)24(17)13-14(2)28-20/h5-11,14H,4,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 20916362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).