2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole

C13H18N4S — CID 97023603

IUPAC2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESC[C@H]1CCCN(c2nc(-c3cnn(C)c3)cs2)C1
InChIInChI=1S/C13H18N4S/c1-10-4-3-5-17(7-10)13-15-12(9-18-13)11-6-14-16(2)8-11/h6,8-10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyWXYCURACQBDBEU-JTQLQIEISA-N
MW262.38 g/mol
LogP2.78
Rot. Bonds2

About 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole

2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole (PubChem CID 97023603) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole
PubChem CID97023603
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESC[C@H]1CCCN(c2nc(-c3cnn(C)c3)cs2)C1
InChIInChI=1S/C13H18N4S/c1-10-4-3-5-17(7-10)13-15-12(9-18-13)11-6-14-16(2)8-11/h6,8-10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyWXYCURACQBDBEU-JTQLQIEISA-N
XLogP2.78
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole (CID 97023603) is 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole is C[C@H]1CCCN(c2nc(-c3cnn(C)c3)cs2)C1.
What is the InChIKey of 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is WXYCURACQBDBEU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-4-3-5-17(7-10)13-15-12(9-18-13)11-6-14-16(2)8-11/h6,8-10H,3-5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 262.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperidin-1-yl]-4-(1-methylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 97023603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).