N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C19H18N4O4S — CID 22552529

IUPACN-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n3c2cc2occc23)cc1OC
InChIInChI=1S/C19H18N4O4S/c1-11-21-22-19(14-9-16-13(23(11)14)6-7-27-16)28-10-18(24)20-12-4-5-15(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyBUNNIWHGQWTHFO-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.53
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 22552529) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID22552529
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n3c2cc2occc23)cc1OC
InChIInChI=1S/C19H18N4O4S/c1-11-21-22-19(14-9-16-13(23(11)14)6-7-27-16)28-10-18(24)20-12-4-5-15(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyBUNNIWHGQWTHFO-UHFFFAOYSA-N
XLogP3.53
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552549
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22552599
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 22552593
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
N-cyclohexyl-N-methyl-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 46273849
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 161027000
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708642
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 16813592
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 22552529) is N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(C)n3c2cc2occc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is BUNNIWHGQWTHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-21-22-19(14-9-16-13(23(11)14)6-7-27-16)28-10-18(24)20-12-4-5-15(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,20,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is sourced from PubChem (CID 22552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).