5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C23H23N3OS — CID 139438144

IUPAC5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCc1ccc(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)c2c1CCCC2
InChIInChI=1S/C23H23N3OS/c1-14(2)27-21-11-9-16(12-17(21)13-24)22-25-26-23(28-22)20-10-8-15(3)18-6-4-5-7-19(18)20/h8-12,14H,4-7H2,1-3H3
InChIKeyWLYBXLKDMNFZKX-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.72
Rot. Bonds4

About 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 139438144) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID139438144
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCc1ccc(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)c2c1CCCC2
InChIInChI=1S/C23H23N3OS/c1-14(2)27-21-11-9-16(12-17(21)13-24)22-25-26-23(28-22)20-10-8-15(3)18-6-4-5-7-19(18)20/h8-12,14H,4-7H2,1-3H3
InChIKeyWLYBXLKDMNFZKX-UHFFFAOYSA-N
XLogP5.72
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 139438144) is 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is Cc1ccc(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)c2c1CCCC2.
What is the InChIKey of 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is WLYBXLKDMNFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-14(2)27-21-11-9-16(12-17(21)13-24)22-25-26-23(28-22)20-10-8-15(3)18-6-4-5-7-19(18)20/h8-12,14H,4-7H2,1-3H3.
What are the key properties of 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 389.52 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 139438144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).