2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid

C15H20F2N2O2S — CID 166278088

IUPAC2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2csc(C3CC3)n2)CCC1(F)F
InChIInChI=1S/C15H20F2N2O2S/c16-15(17)4-6-19(5-3-11(15)7-13(20)21)8-12-9-22-14(18-12)10-1-2-10/h9-11H,1-8H2,(H,20,21)
InChIKeyYELNCWQYUDSUBZ-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.34
Rot. Bonds5

About 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid

2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid (PubChem CID 166278088) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
PubChem CID166278088
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2csc(C3CC3)n2)CCC1(F)F
InChIInChI=1S/C15H20F2N2O2S/c16-15(17)4-6-19(5-3-11(15)7-13(20)21)8-12-9-22-14(18-12)10-1-2-10/h9-11H,1-8H2,(H,20,21)
InChIKeyYELNCWQYUDSUBZ-UHFFFAOYSA-N
XLogP3.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid with MolForge

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Related Compounds

1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 119908160
2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
CID 166291496
N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 165434496
1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56812929
(2R)-N-cyclopropyl-2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129490200
[4-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]morpholin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163349291
2-[1-[(6-tert-butyl-3-pyridinyl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166288962
2-piperidin-4-yl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 82278133
3-[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 122101002
2-[2-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]acetic acid
CID 167935062
N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328165
5-bromo-N-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171328422

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid (CID 166278088) is 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid is O=C(O)CC1CCN(Cc2csc(C3CC3)n2)CCC1(F)F.
What is the InChIKey of 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
The InChIKey is YELNCWQYUDSUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c16-15(17)4-6-19(5-3-11(15)7-13(20)21)8-12-9-22-14(18-12)10-1-2-10/h9-11H,1-8H2,(H,20,21).
What are the key properties of 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid?
2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid has a molecular weight of 330.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid is sourced from PubChem (CID 166278088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).