(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine

C17H20F2N6S — CID 141313446

IUPAC(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine
SMILESNC1=CN(c2cn[nH]c2N2CCCC(N)C2)[C@H](c2c(F)cccc2F)S1
InChIInChI=1S/C17H20F2N6S/c18-11-4-1-5-12(19)15(11)17-25(9-14(21)26-17)13-7-22-23-16(13)24-6-2-3-10(20)8-24/h1,4-5,7,9-10,17H,2-3,6,8,20-21H2,(H,22,23)/t10?,17-/m0/s1
InChIKeyXFOPJMRRHIAMFI-LKDXBUKQSA-N
MW378.45 g/mol
LogP2.62
Rot. Bonds3

About (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine

(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine (PubChem CID 141313446) has the molecular formula C17H20F2N6S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine.

Molecular Properties

Compound Name(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine
PubChem CID141313446
Molecular FormulaC17H20F2N6S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine
SMILESNC1=CN(c2cn[nH]c2N2CCCC(N)C2)[C@H](c2c(F)cccc2F)S1
InChIInChI=1S/C17H20F2N6S/c18-11-4-1-5-12(19)15(11)17-25(9-14(21)26-17)13-7-22-23-16(13)24-6-2-3-10(20)8-24/h1,4-5,7,9-10,17H,2-3,6,8,20-21H2,(H,22,23)/t10?,17-/m0/s1
InChIKeyXFOPJMRRHIAMFI-LKDXBUKQSA-N
XLogP2.62
TPSA87.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine?
The IUPAC name of (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine (CID 141313446) is (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine.
What is the SMILES notation for (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine?
The canonical SMILES for (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine is NC1=CN(c2cn[nH]c2N2CCCC(N)C2)[C@H](c2c(F)cccc2F)S1.
What is the InChIKey of (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine?
The InChIKey is XFOPJMRRHIAMFI-LKDXBUKQSA-N. The full InChI is InChI=1S/C17H20F2N6S/c18-11-4-1-5-12(19)15(11)17-25(9-14(21)26-17)13-7-22-23-16(13)24-6-2-3-10(20)8-24/h1,4-5,7,9-10,17H,2-3,6,8,20-21H2,(H,22,23)/t10?,17-/m0/s1.
What are the key properties of (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine?
(2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine has a molecular weight of 378.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-2H-1,3-thiazol-5-amine is sourced from PubChem (CID 141313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).