3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide

C10H10F3N3O2S — CID 72720020

IUPAC3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
SMILESO=C(CC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)4-6(17)16-9-15-5-2-1-3-14-8(18)7(5)19-9/h1-4H2,(H,14,18)(H,15,16,17)
InChIKeyGSGWRTIHKMJKLJ-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.71
Rot. Bonds2

About 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide

3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide (PubChem CID 72720020) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
PubChem CID72720020
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide
SMILESO=C(CC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C10H10F3N3O2S/c11-10(12,13)4-6(17)16-9-15-5-2-1-3-14-8(18)7(5)19-9/h1-4H2,(H,14,18)(H,15,16,17)
InChIKeyGSGWRTIHKMJKLJ-UHFFFAOYSA-N
XLogP1.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide (CID 72720020) is 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide is O=C(CC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
The InChIKey is GSGWRTIHKMJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c11-10(12,13)4-6(17)16-9-15-5-2-1-3-14-8(18)7(5)19-9/h1-4H2,(H,14,18)(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide?
3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide has a molecular weight of 293.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)propanamide is sourced from PubChem (CID 72720020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).