2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C20H18Cl2N8OS — CID 25025701

IUPAC2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESClc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl
InChIInChI=1S/C20H18Cl2N8OS/c21-17-9-23-20(26-18(17)22)29-7-5-13(6-8-29)19-25-14(11-32-19)10-31-16-3-1-15(2-4-16)30-12-24-27-28-30/h1-4,9,11-13H,5-8,10H2
InChIKeyYJTRMRYDEUAXHU-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.18
Rot. Bonds6

About 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 25025701) has the molecular formula C20H18Cl2N8OS and a molecular weight of 489.39 g/mol. Its IUPAC name is 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID25025701
Molecular FormulaC20H18Cl2N8OS
Molecular Weight489.39 g/mol
Exact Mass488.07
IUPAC Name2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESClc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl
InChIInChI=1S/C20H18Cl2N8OS/c21-17-9-23-20(26-18(17)22)29-7-5-13(6-8-29)19-25-14(11-32-19)10-31-16-3-1-15(2-4-16)30-12-24-27-28-30/h1-4,9,11-13H,5-8,10H2
InChIKeyYJTRMRYDEUAXHU-UHFFFAOYSA-N
XLogP4.18
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 25025701) is 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is Clc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1Cl.
What is the InChIKey of 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is YJTRMRYDEUAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N8OS/c21-17-9-23-20(26-18(17)22)29-7-5-13(6-8-29)19-25-14(11-32-19)10-31-16-3-1-15(2-4-16)30-12-24-27-28-30/h1-4,9,11-13H,5-8,10H2.
What are the key properties of 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 489.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 25025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).