5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C18H24N4O2S — CID 46320386

IUPAC5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C18H24N4O2S/c1-3-4-12-19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-13(14)2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyVXDZXDRMAPGLHP-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.34
Rot. Bonds9

About 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320386) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320386
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C18H24N4O2S/c1-3-4-12-19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-13(14)2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyVXDZXDRMAPGLHP-UHFFFAOYSA-N
XLogP3.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320360
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
N-(2-methylphenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868203
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868206
N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 75177584
5-[3-(4-chloroanilino)-3-oxopropyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354763
5-[4-[2-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320347
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180

Frequently Asked Questions

What is the IUPAC name of 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46320386) is 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1.
What is the InChIKey of 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VXDZXDRMAPGLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-4-12-19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-13(14)2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).