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2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole

C22H29FN6S — CID 172879042

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C3=NCN=N3)C[C@@H]2C)s1
InChIInChI=1S/C22H29FN6S/c1-14(2)7-17-8-18(23)21(22-25-13-26-27-22)19(9-17)29-6-5-28(15(3)11-29)12-20-24-10-16(4)30-20/h8-10,14-15H,5-7,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCPSNZVPANPJINF-HNNXBMFYSA-N
MW428.58 g/mol
LogP4.67
Rot. Bonds6

About 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole

2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole (PubChem CID 172879042) has the molecular formula C22H29FN6S and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole
PubChem CID172879042
Molecular FormulaC22H29FN6S
Molecular Weight428.58 g/mol
Exact Mass428.22
IUPAC Name2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C3=NCN=N3)C[C@@H]2C)s1
InChIInChI=1S/C22H29FN6S/c1-14(2)7-17-8-18(23)21(22-25-13-26-27-22)19(9-17)29-6-5-28(15(3)11-29)12-20-24-10-16(4)30-20/h8-10,14-15H,5-7,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCPSNZVPANPJINF-HNNXBMFYSA-N
XLogP4.67
TPSA56.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole (CID 172879042) is 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole is Cc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C3=NCN=N3)C[C@@H]2C)s1.
What is the InChIKey of 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole?
The InChIKey is CPSNZVPANPJINF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29FN6S/c1-14(2)7-17-8-18(23)21(22-25-13-26-27-22)19(9-17)29-6-5-28(15(3)11-29)12-20-24-10-16(4)30-20/h8-10,14-15H,5-7,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole?
2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole has a molecular weight of 428.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 172879042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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