2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

C24H25NOS — CID 70804455

IUPAC2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCc1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C24H25NOS/c1-17-2-5-19(6-3-17)24(15-18-4-7-21(24)14-18)20-8-10-22(11-9-20)26-16-23-25-12-13-27-23/h2-3,5-6,8-13,18,21H,4,7,14-16H2,1H3/t18?,21-,24+/m1/s1
InChIKeyHOTPBCDNLHKGHX-UJJNXARTSA-N
MW375.54 g/mol
LogP6.14
Rot. Bonds5

About 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (PubChem CID 70804455) has the molecular formula C24H25NOS and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
PubChem CID70804455
Molecular FormulaC24H25NOS
Molecular Weight375.54 g/mol
Exact Mass375.17
IUPAC Name2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCc1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C24H25NOS/c1-17-2-5-19(6-3-17)24(15-18-4-7-21(24)14-18)20-8-10-22(11-9-20)26-16-23-25-12-13-27-23/h2-3,5-6,8-13,18,21H,4,7,14-16H2,1H3/t18?,21-,24+/m1/s1
InChIKeyHOTPBCDNLHKGHX-UJJNXARTSA-N
XLogP6.14
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (CID 70804455) is 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is Cc1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1.
What is the InChIKey of 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The InChIKey is HOTPBCDNLHKGHX-UJJNXARTSA-N. The full InChI is InChI=1S/C24H25NOS/c1-17-2-5-19(6-3-17)24(15-18-4-7-21(24)14-18)20-8-10-22(11-9-20)26-16-23-25-12-13-27-23/h2-3,5-6,8-13,18,21H,4,7,14-16H2,1H3/t18?,21-,24+/m1/s1.
What are the key properties of 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole has a molecular weight of 375.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 70804455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).