N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide

C16H20N4O2S — CID 944343

IUPACN'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C16H20N4O2S/c1-11(2)10-15-19-20-16(23-15)18-14(22)9-8-13(21)17-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyHBDRLRIIPSOFNX-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.09
Rot. Bonds7

About N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide

N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide (PubChem CID 944343) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide
PubChem CID944343
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C16H20N4O2S/c1-11(2)10-15-19-20-16(23-15)18-14(22)9-8-13(21)17-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyHBDRLRIIPSOFNX-UHFFFAOYSA-N
XLogP3.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide?
The IUPAC name of N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide (CID 944343) is N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide.
What is the SMILES notation for N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide?
The canonical SMILES for N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide is CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1.
What is the InChIKey of N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide?
The InChIKey is HBDRLRIIPSOFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11(2)10-15-19-20-16(23-15)18-14(22)9-8-13(21)17-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide?
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide has a molecular weight of 332.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-phenylbutanediamide is sourced from PubChem (CID 944343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).