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

C20H21FN4OS — CID 36822182

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
SMILESO=C(CCc1ccsc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H21FN4OS/c21-17-7-6-15(22-19(26)8-5-14-9-11-27-13-14)12-16(17)20-24-23-18-4-2-1-3-10-25(18)20/h6-7,9,11-13H,1-5,8,10H2,(H,22,26)
InChIKeyIHDIAVVTEJOECD-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.44
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide (PubChem CID 36822182) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
PubChem CID36822182
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
SMILESO=C(CCc1ccsc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H21FN4OS/c21-17-7-6-15(22-19(26)8-5-14-9-11-27-13-14)12-16(17)20-24-23-18-4-2-1-3-10-25(18)20/h6-7,9,11-13H,1-5,8,10H2,(H,22,26)
InChIKeyIHDIAVVTEJOECD-UHFFFAOYSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide (CID 36822182) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide is O=C(CCc1ccsc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide?
The InChIKey is IHDIAVVTEJOECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c21-17-7-6-15(22-19(26)8-5-14-9-11-27-13-14)12-16(17)20-24-23-18-4-2-1-3-10-25(18)20/h6-7,9,11-13H,1-5,8,10H2,(H,22,26).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide has a molecular weight of 384.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 36822182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).