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

C27H26N8O2S — CID 25026102

IUPAC2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCOc1ccc(-c2cnc(N3CCC(c4nc(COc5ccc(-n6cnnn6)cc5)cs4)CC3)nc2)cc1
InChIInChI=1S/C27H26N8O2S/c1-36-24-6-2-19(3-7-24)21-14-28-27(29-15-21)34-12-10-20(11-13-34)26-31-22(17-38-26)16-37-25-8-4-23(5-9-25)35-18-30-32-33-35/h2-9,14-15,17-18,20H,10-13,16H2,1H3
InChIKeyHTYCYVOHIGVIKR-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.55
Rot. Bonds8

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

2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 25026102) has the molecular formula C27H26N8O2S and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID25026102
Molecular FormulaC27H26N8O2S
Molecular Weight526.63 g/mol
Exact Mass526.19
IUPAC Name2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCOc1ccc(-c2cnc(N3CCC(c4nc(COc5ccc(-n6cnnn6)cc5)cs4)CC3)nc2)cc1
InChIInChI=1S/C27H26N8O2S/c1-36-24-6-2-19(3-7-24)21-14-28-27(29-15-21)34-12-10-20(11-13-34)26-31-22(17-38-26)16-37-25-8-4-23(5-9-25)35-18-30-32-33-35/h2-9,14-15,17-18,20H,10-13,16H2,1H3
InChIKeyHTYCYVOHIGVIKR-UHFFFAOYSA-N
XLogP4.55
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 25026102) is 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is COc1ccc(-c2cnc(N3CCC(c4nc(COc5ccc(-n6cnnn6)cc5)cs4)CC3)nc2)cc1.
What is the InChIKey of 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is HTYCYVOHIGVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2S/c1-36-24-6-2-19(3-7-24)21-14-28-27(29-15-21)34-12-10-20(11-13-34)26-31-22(17-38-26)16-37-25-8-4-23(5-9-25)35-18-30-32-33-35/h2-9,14-15,17-18,20H,10-13,16H2,1H3.
What are the key properties of 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 526.63 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 25026102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).