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

C19H18N4O3S — CID 22552599

IUPAC2-[(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
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)cc1
InChIInChI=1S/C19H18N4O3S/c1-11-8-15-17(26-11)9-16-19(22-21-12(2)23(15)16)27-10-18(24)20-13-4-6-14(25-3)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyLBIZEQMHCNQXRD-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.83
Rot. Bonds5

About 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

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 (PubChem CID 22552599) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID22552599
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[(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
SMILESCOc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)cc1
InChIInChI=1S/C19H18N4O3S/c1-11-8-15-17(26-11)9-16-19(22-21-12(2)23(15)16)27-10-18(24)20-13-4-6-14(25-3)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyLBIZEQMHCNQXRD-UHFFFAOYSA-N
XLogP3.83
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
N-(2-chloro-4-methylphenyl)-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]acetamide
CID 22552607
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
N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-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 22552677
N-(4-bromo-2-fluorophenyl)-2-[(12-ethyl-4-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 22552699
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602
N-(4-ethylphenyl)-2-[(12-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552276
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
N-(4-acetamidophenyl)-2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1176220
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26288999
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CSc2nnc(C)n3c2cc2oc(C)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is LBIZEQMHCNQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-8-15-17(26-11)9-16-19(22-21-12(2)23(15)16)27-10-18(24)20-13-4-6-14(25-3)7-5-13/h4-9H,10H2,1-3H3,(H,20,24).
What are the key properties of 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?
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 has a molecular weight of 382.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22552599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).