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

C27H34N8OS — CID 25025905

IUPAC2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C27H34N8OS/c1-2-3-4-5-6-7-21-16-28-27(29-17-21)34-14-12-22(13-15-34)26-31-23(19-37-26)18-36-25-10-8-24(9-11-25)35-20-30-32-33-35/h8-11,16-17,19-20,22H,2-7,12-15,18H2,1H3
InChIKeyPVMYYJYYMMOGJW-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.38
Rot. Bonds12

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

2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 25025905) has the molecular formula C27H34N8OS and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID25025905
Molecular FormulaC27H34N8OS
Molecular Weight518.69 g/mol
Exact Mass518.26
IUPAC Name2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C27H34N8OS/c1-2-3-4-5-6-7-21-16-28-27(29-17-21)34-14-12-22(13-15-34)26-31-23(19-37-26)18-36-25-10-8-24(9-11-25)35-20-30-32-33-35/h8-11,16-17,19-20,22H,2-7,12-15,18H2,1H3
InChIKeyPVMYYJYYMMOGJW-UHFFFAOYSA-N
XLogP5.38
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 25025905) is 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is CCCCCCCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is PVMYYJYYMMOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8OS/c1-2-3-4-5-6-7-21-16-28-27(29-17-21)34-14-12-22(13-15-34)26-31-23(19-37-26)18-36-25-10-8-24(9-11-25)35-20-30-32-33-35/h8-11,16-17,19-20,22H,2-7,12-15,18H2,1H3.
What are the key properties of 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 518.69 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-heptylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 25025905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).