N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C21H26FN5O3S — CID 55550669

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCOCC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C21H26FN5O3S/c22-16-6-5-15(21-25-24-18-4-2-1-3-7-27(18)21)12-17(16)23-19(28)13-31-14-20(29)26-8-10-30-11-9-26/h5-6,12H,1-4,7-11,13-14H2,(H,23,28)
InChIKeyXJPSNFGBOPRTCZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.34
Rot. Bonds6

About N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 55550669) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID55550669
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCOCC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C21H26FN5O3S/c22-16-6-5-15(21-25-24-18-4-2-1-3-7-27(18)21)12-17(16)23-19(28)13-31-14-20(29)26-8-10-30-11-9-26/h5-6,12H,1-4,7-11,13-14H2,(H,23,28)
InChIKeyXJPSNFGBOPRTCZ-UHFFFAOYSA-N
XLogP2.34
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide with MolForge

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Related Compounds

3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55596690
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55539477
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 120612258
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(prop-2-enoylamino)propanamide
CID 166405679
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119841733
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 55550669) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is O=C(CSCC(=O)N1CCOCC1)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is XJPSNFGBOPRTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c22-16-6-5-15(21-25-24-18-4-2-1-3-7-27(18)21)12-17(16)23-19(28)13-31-14-20(29)26-8-10-30-11-9-26/h5-6,12H,1-4,7-11,13-14H2,(H,23,28).
What are the key properties of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 447.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 55550669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).