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

C24H23N5OS — CID 66864490

IUPAC2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESc1csc(COc2ccc([C@]3(c4ccc(-c5nn[nH]n5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C24H23N5OS/c1-4-20-13-16(1)14-24(20,18-5-2-17(3-6-18)23-26-28-29-27-23)19-7-9-21(10-8-19)30-15-22-25-11-12-31-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27,28,29)/t16-,20+,24-/m1/s1
InChIKeyFJZIIFFDGUJVRB-AAORUROXSA-N
MW429.55 g/mol
LogP5.01
Rot. Bonds6

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

2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (PubChem CID 66864490) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
PubChem CID66864490
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESc1csc(COc2ccc([C@]3(c4ccc(-c5nn[nH]n5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C24H23N5OS/c1-4-20-13-16(1)14-24(20,18-5-2-17(3-6-18)23-26-28-29-27-23)19-7-9-21(10-8-19)30-15-22-25-11-12-31-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27,28,29)/t16-,20+,24-/m1/s1
InChIKeyFJZIIFFDGUJVRB-AAORUROXSA-N
XLogP5.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (CID 66864490) is 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is c1csc(COc2ccc([C@]3(c4ccc(-c5nn[nH]n5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1.
What is the InChIKey of 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The InChIKey is FJZIIFFDGUJVRB-AAORUROXSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-4-20-13-16(1)14-24(20,18-5-2-17(3-6-18)23-26-28-29-27-23)19-7-9-21(10-8-19)30-15-22-25-11-12-31-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27,28,29)/t16-,20+,24-/m1/s1.
What are the key properties of 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole has a molecular weight of 429.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,2R,4R)-2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 66864490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).