2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole

C18H23N7S — CID 72853079

IUPAC2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cnn(Cc2nnc(C3CCN(Cc4nccs4)CC3)n2C2CC2)c1
InChIInChI=1S/C18H23N7S/c1-6-20-24(8-1)12-16-21-22-18(25(16)15-2-3-15)14-4-9-23(10-5-14)13-17-19-7-11-26-17/h1,6-8,11,14-15H,2-5,9-10,12-13H2
InChIKeyMKGSXHWFWPASRJ-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.69
Rot. Bonds6

About 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole

2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 72853079) has the molecular formula C18H23N7S and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID72853079
Molecular FormulaC18H23N7S
Molecular Weight369.50 g/mol
Exact Mass369.17
IUPAC Name2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cnn(Cc2nnc(C3CCN(Cc4nccs4)CC3)n2C2CC2)c1
InChIInChI=1S/C18H23N7S/c1-6-20-24(8-1)12-16-21-22-18(25(16)15-2-3-15)14-4-9-23(10-5-14)13-17-19-7-11-26-17/h1,6-8,11,14-15H,2-5,9-10,12-13H2
InChIKeyMKGSXHWFWPASRJ-UHFFFAOYSA-N
XLogP2.69
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (CID 72853079) is 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is c1cnn(Cc2nnc(C3CCN(Cc4nccs4)CC3)n2C2CC2)c1.
What is the InChIKey of 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is MKGSXHWFWPASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7S/c1-6-20-24(8-1)12-16-21-22-18(25(16)15-2-3-15)14-4-9-23(10-5-14)13-17-19-7-11-26-17/h1,6-8,11,14-15H,2-5,9-10,12-13H2.
What are the key properties of 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 369.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72853079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).