sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate

C17H17F2N2NaO2S — CID 68648068

IUPACsodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESO=C([O-])CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1.[Na+]
InChIInChI=1S/C17H18F2N2O2S.Na/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);/q;+1/p-1
InChIKeyLNHBTYWEJMTLSI-UHFFFAOYSA-M
MW374.39 g/mol
LogP-0.02
Rot. Bonds6

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

sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate (PubChem CID 68648068) has the molecular formula C17H17F2N2NaO2S and a molecular weight of 374.39 g/mol. Its IUPAC name is sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate
PubChem CID68648068
Molecular FormulaC17H17F2N2NaO2S
Molecular Weight374.39 g/mol
Exact Mass374.09
IUPAC Namesodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate
SMILESO=C([O-])CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1.[Na+]
InChIInChI=1S/C17H18F2N2O2S.Na/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);/q;+1/p-1
InChIKeyLNHBTYWEJMTLSI-UHFFFAOYSA-M
XLogP-0.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The IUPAC name of sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate (CID 68648068) is sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate.
What is the SMILES notation for sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The canonical SMILES for sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate is O=C([O-])CCN(c1nc(-c2ccc(F)c(F)c2)cs1)C1CCCC1.[Na+].
What is the InChIKey of sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
The InChIKey is LNHBTYWEJMTLSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18F2N2O2S.Na/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);/q;+1/p-1.
What are the key properties of sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate?
sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate has a molecular weight of 374.39 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[cyclopentyl-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]propanoate is sourced from PubChem (CID 68648068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).