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

C19H17FN4O2S — CID 22552593

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-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1cc2c(cc3c(SCC(=O)Nc4ccc(C)c(F)c4)nnc(C)n32)o1
InChIInChI=1S/C19H17FN4O2S/c1-10-4-5-13(7-14(10)20)21-18(25)9-27-19-16-8-17-15(6-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyNHPBDQXZHKRFDT-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.27
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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 22552593) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)acetamide
PubChem CID22552593
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
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-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1cc2c(cc3c(SCC(=O)Nc4ccc(C)c(F)c4)nnc(C)n32)o1
InChIInChI=1S/C19H17FN4O2S/c1-10-4-5-13(7-14(10)20)21-18(25)9-27-19-16-8-17-15(6-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25)
InChIKeyNHPBDQXZHKRFDT-UHFFFAOYSA-N
XLogP4.27
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-(3-fluoro-4-methylphenyl)acetamide with MolForge

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Related Compounds

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
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-(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-[(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-(2,4-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-(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-(3-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862282
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
N-(3-fluoro-4-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2507663
N-(3-fluoro-4-methylphenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3979982
N-(3-fluoro-4-methylphenyl)-2-[3-(4-methylphenoxy)pyrazin-2-yl]sulfanylacetamide
CID 53130059

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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)acetamide (CID 22552593) 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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)acetamide is Cc1cc2c(cc3c(SCC(=O)Nc4ccc(C)c(F)c4)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-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is NHPBDQXZHKRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-10-4-5-13(7-14(10)20)21-18(25)9-27-19-16-8-17-15(6-11(2)26-17)24(16)12(3)22-23-19/h4-8H,9H2,1-3H3,(H,21,25).
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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 384.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 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-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 22552593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).