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-methyl-N-phenylacetamide

C19H18N4O2S — CID 22552592

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-methyl-N-phenylacetamide
SMILESCc1cc2c(cc3c(SCC(=O)N(C)c4ccccc4)nnc(C)n32)o1
InChIInChI=1S/C19H18N4O2S/c1-12-9-15-17(25-12)10-16-19(21-20-13(2)23(15)16)26-11-18(24)22(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyFTCRFDDXJZWURW-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.85
Rot. Bonds4

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-methyl-N-phenylacetamide

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-methyl-N-phenylacetamide (PubChem CID 22552592) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 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-methyl-N-phenylacetamide.

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-methyl-N-phenylacetamide
PubChem CID22552592
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
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-methyl-N-phenylacetamide
SMILESCc1cc2c(cc3c(SCC(=O)N(C)c4ccccc4)nnc(C)n32)o1
InChIInChI=1S/C19H18N4O2S/c1-12-9-15-17(25-12)10-16-19(21-20-13(2)23(15)16)26-11-18(24)22(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyFTCRFDDXJZWURW-UHFFFAOYSA-N
XLogP3.85
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-N-phenylacetamide with MolForge

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Related Compounds

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]-N-phenyl-N-prop-2-enylacetamide
CID 6623949
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7805622
N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7683159
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 47138508
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 162689286
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7963499
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126

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-methyl-N-phenylacetamide?
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-methyl-N-phenylacetamide (CID 22552592) 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-methyl-N-phenylacetamide.
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-methyl-N-phenylacetamide?
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-methyl-N-phenylacetamide is Cc1cc2c(cc3c(SCC(=O)N(C)c4ccccc4)nnc(C)n32)o1.
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-methyl-N-phenylacetamide?
The InChIKey is FTCRFDDXJZWURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-9-15-17(25-12)10-16-19(21-20-13(2)23(15)16)26-11-18(24)22(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3.
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-methyl-N-phenylacetamide?
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-methyl-N-phenylacetamide has a molecular weight of 366.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-methyl-N-phenylacetamide is sourced from PubChem (CID 22552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).