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

C11H12F3N3O2S — CID 90625515

IUPAC4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide
SMILESO=C(CCC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)4-3-7(18)17-10-16-6-2-1-5-15-9(19)8(6)20-10/h1-5H2,(H,15,19)(H,16,17,18)
InChIKeyIZCGXHUFXXYPAK-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.10
Rot. Bonds3

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

4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide (PubChem CID 90625515) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide
PubChem CID90625515
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide
SMILESO=C(CCC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)4-3-7(18)17-10-16-6-2-1-5-15-9(19)8(6)20-10/h1-5H2,(H,15,19)(H,16,17,18)
InChIKeyIZCGXHUFXXYPAK-UHFFFAOYSA-N
XLogP2.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 624322
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CID 3239305
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CID 781004
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CID 760898
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CID 602703
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CID 3427491
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CID 72719956
CID 72719956

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide (CID 90625515) is 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide is O=C(CCC(F)(F)F)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide?
The InChIKey is IZCGXHUFXXYPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)4-3-7(18)17-10-16-6-2-1-5-15-9(19)8(6)20-10/h1-5H2,(H,15,19)(H,16,17,18).
What are the key properties of 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide?
4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide has a molecular weight of 307.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)butanamide is sourced from PubChem (CID 90625515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).