3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C21H23N3O2S — CID 59232731

IUPAC3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C(c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1CO
InChIInChI=1S/C21H23N3O2S/c1-14-11-16(9-10-17(14)12-25)18(15-7-5-4-6-8-15)21(2,3)19(26)23-20-24-22-13-27-20/h4-11,13,18,25H,12H2,1-3H3,(H,23,24,26)
InChIKeyUNFPIILYKPTLAS-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.14
Rot. Bonds6

About 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59232731) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59232731
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C(c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1CO
InChIInChI=1S/C21H23N3O2S/c1-14-11-16(9-10-17(14)12-25)18(15-7-5-4-6-8-15)21(2,3)19(26)23-20-24-22-13-27-20/h4-11,13,18,25H,12H2,1-3H3,(H,23,24,26)
InChIKeyUNFPIILYKPTLAS-UHFFFAOYSA-N
XLogP4.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59232731) is 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is Cc1cc(C(c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is UNFPIILYKPTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-11-16(9-10-17(14)12-25)18(15-7-5-4-6-8-15)21(2,3)19(26)23-20-24-22-13-27-20/h4-11,13,18,25H,12H2,1-3H3,(H,23,24,26).
What are the key properties of 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-methylphenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59232731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).