4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C16H21N3O2S — CID 86937929

IUPAC4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1C
InChIInChI=1S/C16H21N3O2S/c1-5-21-13-7-6-12(9-11(13)4)15(20)17-16-19-18-14(22-16)8-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,19,20)
InChIKeyGBRQJLKDHLFRLQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.70
Rot. Bonds6

About 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 86937929) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID86937929
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1C
InChIInChI=1S/C16H21N3O2S/c1-5-21-13-7-6-12(9-11(13)4)15(20)17-16-19-18-14(22-16)8-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,19,20)
InChIKeyGBRQJLKDHLFRLQ-UHFFFAOYSA-N
XLogP3.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51228862
4-ethoxy-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 86938318
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
2,5-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-3-carboxamide
CID 24647679
3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51148570
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 26068513
3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077819
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 35271575
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-methylsulfonylbenzamide
CID 31289416
4-hydrazinyl-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 106262310
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-indole-5-carboxamide
CID 104938281

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 86937929) is 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GBRQJLKDHLFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-21-13-7-6-12(9-11(13)4)15(20)17-16-19-18-14(22-16)8-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,19,20).
What are the key properties of 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 319.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 86937929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).