2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

C25H25N5OS — CID 66863827

IUPAC2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCn1nnnc1-c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C25H25N5OS/c1-30-24(27-28-29-30)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)31-16-23-26-12-13-32-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17-,21+,25+/m1/s1
InChIKeyBDPJVAMDNLAIEO-SAQVGAHLSA-N
MW443.58 g/mol
LogP5.02
Rot. Bonds6

About 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (PubChem CID 66863827) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
PubChem CID66863827
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCn1nnnc1-c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C25H25N5OS/c1-30-24(27-28-29-30)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)31-16-23-26-12-13-32-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17-,21+,25+/m1/s1
InChIKeyBDPJVAMDNLAIEO-SAQVGAHLSA-N
XLogP5.02
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (CID 66863827) is 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is Cn1nnnc1-c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The InChIKey is BDPJVAMDNLAIEO-SAQVGAHLSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-30-24(27-28-29-30)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)31-16-23-26-12-13-32-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17-,21+,25+/m1/s1.
What are the key properties of 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole has a molecular weight of 443.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,2S,4R)-2-[4-(1-methyltetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 66863827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).