1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C26H31NOS — CID 146513765

IUPAC1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(CC1CCc2c(ccc(O)c2C(C)(C)C)C1)c1ccccc1-c1nccs1
InChIInChI=1S/C26H31NOS/c1-17(20-7-5-6-8-22(20)25-27-13-14-29-25)15-18-9-11-21-19(16-18)10-12-23(28)24(21)26(2,3)4/h5-8,10,12-14,17-18,28H,9,11,15-16H2,1-4H3
InChIKeyIVNOIHSYEKFZFS-UHFFFAOYSA-N
MW405.61 g/mol
LogP7.11
Rot. Bonds4

About 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 146513765) has the molecular formula C26H31NOS and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID146513765
Molecular FormulaC26H31NOS
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(CC1CCc2c(ccc(O)c2C(C)(C)C)C1)c1ccccc1-c1nccs1
InChIInChI=1S/C26H31NOS/c1-17(20-7-5-6-8-22(20)25-27-13-14-29-25)15-18-9-11-21-19(16-18)10-12-23(28)24(21)26(2,3)4/h5-8,10,12-14,17-18,28H,9,11,15-16H2,1-4H3
InChIKeyIVNOIHSYEKFZFS-UHFFFAOYSA-N
XLogP7.11
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 146513765) is 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CC(CC1CCc2c(ccc(O)c2C(C)(C)C)C1)c1ccccc1-c1nccs1.
What is the InChIKey of 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is IVNOIHSYEKFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NOS/c1-17(20-7-5-6-8-22(20)25-27-13-14-29-25)15-18-9-11-21-19(16-18)10-12-23(28)24(21)26(2,3)4/h5-8,10,12-14,17-18,28H,9,11,15-16H2,1-4H3.
What are the key properties of 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 405.61 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-[2-(1,3-thiazol-2-yl)phenyl]propyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 146513765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).