2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide

C21H21FN4OS2 — CID 22552417

IUPAC2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCc1nnc(SC(CC)C(=O)Nc2ccccc2F)c2cc3sc(C)cc3n12
InChIInChI=1S/C21H21FN4OS2/c1-4-17(20(27)23-14-9-7-6-8-13(14)22)29-21-16-11-18-15(10-12(3)28-18)26(16)19(5-2)24-25-21/h6-11,17H,4-5H2,1-3H3,(H,23,27)
InChIKeyXLFUHQBUDQONHK-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.46
Rot. Bonds6

About 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide

2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide (PubChem CID 22552417) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
PubChem CID22552417
Molecular FormulaC21H21FN4OS2
Molecular Weight428.56 g/mol
Exact Mass428.11
IUPAC Name2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
SMILESCCc1nnc(SC(CC)C(=O)Nc2ccccc2F)c2cc3sc(C)cc3n12
InChIInChI=1S/C21H21FN4OS2/c1-4-17(20(27)23-14-9-7-6-8-13(14)22)29-21-16-11-18-15(10-12(3)28-18)26(16)19(5-2)24-25-21/h6-11,17H,4-5H2,1-3H3,(H,23,27)
InChIKeyXLFUHQBUDQONHK-UHFFFAOYSA-N
XLogP5.46
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 92686885
N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-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 22552413
N-(2-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970279
N-(2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylbutanamide
CID 23801417
(2R)-N-(5-chloro-2-methylphenyl)-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]butanamide
CID 92686869
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 42739159
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)butanamide
CID 17019263
N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014

Frequently Asked Questions

What is the IUPAC name of 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The IUPAC name of 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide (CID 22552417) is 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide.
What is the SMILES notation for 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The canonical SMILES for 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide is CCc1nnc(SC(CC)C(=O)Nc2ccccc2F)c2cc3sc(C)cc3n12.
What is the InChIKey of 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
The InChIKey is XLFUHQBUDQONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-4-17(20(27)23-14-9-7-6-8-13(14)22)29-21-16-11-18-15(10-12(3)28-18)26(16)19(5-2)24-25-21/h6-11,17H,4-5H2,1-3H3,(H,23,27).
What are the key properties of 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide?
2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide has a molecular weight of 428.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(2-fluorophenyl)butanamide is sourced from PubChem (CID 22552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).