3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole

C28H27NOS — CID 15238030

IUPAC3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole
SMILESCOc1cccc2c1CCC(Cc1cc(C(c3ccccc3)c3ccccc3)ns1)C2
InChIInChI=1S/C28H27NOS/c1-30-27-14-8-13-23-17-20(15-16-25(23)27)18-24-19-26(29-31-24)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,28H,15-18H2,1H3
InChIKeyUAGISLIFSZDYIT-UHFFFAOYSA-N
MW425.60 g/mol
LogP6.68
Rot. Bonds6

About 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole

3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole (PubChem CID 15238030) has the molecular formula C28H27NOS and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole.

Molecular Properties

Compound Name3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole
PubChem CID15238030
Molecular FormulaC28H27NOS
Molecular Weight425.60 g/mol
Exact Mass425.18
IUPAC Name3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole
SMILESCOc1cccc2c1CCC(Cc1cc(C(c3ccccc3)c3ccccc3)ns1)C2
InChIInChI=1S/C28H27NOS/c1-30-27-14-8-13-23-17-20(15-16-25(23)27)18-24-19-26(29-31-24)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,28H,15-18H2,1H3
InChIKeyUAGISLIFSZDYIT-UHFFFAOYSA-N
XLogP6.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole?
The IUPAC name of 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole (CID 15238030) is 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole.
What is the SMILES notation for 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole?
The canonical SMILES for 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole is COc1cccc2c1CCC(Cc1cc(C(c3ccccc3)c3ccccc3)ns1)C2.
What is the InChIKey of 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole?
The InChIKey is UAGISLIFSZDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NOS/c1-30-27-14-8-13-23-17-20(15-16-25(23)27)18-24-19-26(29-31-24)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,28H,15-18H2,1H3.
What are the key properties of 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole?
3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole has a molecular weight of 425.60 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole is sourced from PubChem (CID 15238030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).