2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole

C20H19ClN8OS — CID 129040762

IUPAC2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
SMILESClc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1
InChIInChI=1S/C20H19ClN8OS/c21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeyTWXIPXCPBHHUAQ-UHFFFAOYSA-N
MW454.95 g/mol
LogP3.53
Rot. Bonds6

About 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole

2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole (PubChem CID 129040762) has the molecular formula C20H19ClN8OS and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
PubChem CID129040762
Molecular FormulaC20H19ClN8OS
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
SMILESClc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1
InChIInChI=1S/C20H19ClN8OS/c21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeyTWXIPXCPBHHUAQ-UHFFFAOYSA-N
XLogP3.53
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole (CID 129040762) is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole is Clc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The InChIKey is TWXIPXCPBHHUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8OS/c21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h1-2,5,8-11,13-14H,3-4,6-7,12H2.
What are the key properties of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole has a molecular weight of 454.95 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole is sourced from PubChem (CID 129040762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).