3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid

C17H18F2N2O2S — CID 59520188

IUPAC3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1
InChIInChI=1S/C17H18F2N2O2S/c18-13-6-5-11(9-14(13)19)15-10-24-17(20-15)21(8-7-16(22)23)12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8H2,(H,22,23)
InChIKeyPZRALRNAVDAXIU-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.31
Rot. Bonds6

About 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 59520188) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID59520188
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1
InChIInChI=1S/C17H18F2N2O2S/c18-13-6-5-11(9-14(13)19)15-10-24-17(20-15)21(8-7-16(22)23)12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8H2,(H,22,23)
InChIKeyPZRALRNAVDAXIU-UHFFFAOYSA-N
XLogP4.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 59520188) is 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is PZRALRNAVDAXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c18-13-6-5-11(9-14(13)19)15-10-24-17(20-15)21(8-7-16(22)23)12-3-1-2-4-12/h5-6,9-10,12H,1-4,7-8H2,(H,22,23).
What are the key properties of 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 352.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 59520188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).