3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide

C18H25N3OS — CID 134152659

IUPAC3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCc1ccc(-c2nnc(NC(=O)CC(C)CC(C)(C)C)s2)cc1
InChIInChI=1S/C18H25N3OS/c1-12-6-8-14(9-7-12)16-20-21-17(23-16)19-15(22)10-13(2)11-18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,19,21,22)
InChIKeyDQBLZSRVEOGATF-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.91
Rot. Bonds5

About 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide

3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide (PubChem CID 134152659) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide
PubChem CID134152659
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide
SMILESCc1ccc(-c2nnc(NC(=O)CC(C)CC(C)(C)C)s2)cc1
InChIInChI=1S/C18H25N3OS/c1-12-6-8-14(9-7-12)16-20-21-17(23-16)19-15(22)10-13(2)11-18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,19,21,22)
InChIKeyDQBLZSRVEOGATF-UHFFFAOYSA-N
XLogP4.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide (CID 134152659) is 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide is Cc1ccc(-c2nnc(NC(=O)CC(C)CC(C)(C)C)s2)cc1.
What is the InChIKey of 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide?
The InChIKey is DQBLZSRVEOGATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-6-8-14(9-7-12)16-20-21-17(23-16)19-15(22)10-13(2)11-18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,19,21,22).
What are the key properties of 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide?
3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide has a molecular weight of 331.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide is sourced from PubChem (CID 134152659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).