2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole

C16H21N7S — CID 95291824

IUPAC2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCn1cc(-c2nc(CN3CCCC[C@H]3Cn3cncn3)cs2)cn1
InChIInChI=1S/C16H21N7S/c1-21-7-13(6-18-21)16-20-14(10-24-16)8-22-5-3-2-4-15(22)9-23-12-17-11-19-23/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m0/s1
InChIKeyORGTZNCLJXJYMV-HNNXBMFYSA-N
MW343.46 g/mol
LogP2.19
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole

2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 95291824) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID95291824
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCn1cc(-c2nc(CN3CCCC[C@H]3Cn3cncn3)cs2)cn1
InChIInChI=1S/C16H21N7S/c1-21-7-13(6-18-21)16-20-14(10-24-16)8-22-5-3-2-4-15(22)9-23-12-17-11-19-23/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m0/s1
InChIKeyORGTZNCLJXJYMV-HNNXBMFYSA-N
XLogP2.19
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole (CID 95291824) is 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole is Cn1cc(-c2nc(CN3CCCC[C@H]3Cn3cncn3)cs2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is ORGTZNCLJXJYMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-21-7-13(6-18-21)16-20-14(10-24-16)8-22-5-3-2-4-15(22)9-23-12-17-11-19-23/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole?
2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 343.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 95291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).