5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole

C25H26N8OS — CID 15957994

IUPAC5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCOc1cccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)c1
InChIInChI=1S/C25H26N8OS/c1-16-22(35-15-27-16)10-11-34-19-9-5-8-18(12-19)20-13-26-25-21(24-29-31-32-30-24)14-28-33(25)23(20)17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,29,30,31,32)
InChIKeyWNFPAOSDSWRIMS-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.01
Rot. Bonds7

About 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole

5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole (PubChem CID 15957994) has the molecular formula C25H26N8OS and a molecular weight of 486.61 g/mol. Its IUPAC name is 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole
PubChem CID15957994
Molecular FormulaC25H26N8OS
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCOc1cccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)c1
InChIInChI=1S/C25H26N8OS/c1-16-22(35-15-27-16)10-11-34-19-9-5-8-18(12-19)20-13-26-25-21(24-29-31-32-30-24)14-28-33(25)23(20)17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,29,30,31,32)
InChIKeyWNFPAOSDSWRIMS-UHFFFAOYSA-N
XLogP5.01
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole (CID 15957994) is 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCOc1cccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)c1.
What is the InChIKey of 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole?
The InChIKey is WNFPAOSDSWRIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-16-22(35-15-27-16)10-11-34-19-9-5-8-18(12-19)20-13-26-25-21(24-29-31-32-30-24)14-28-33(25)23(20)17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,29,30,31,32).
What are the key properties of 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole?
5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole has a molecular weight of 486.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 15957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).