N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C23H22N4O3S — CID 2955149

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCCCCc1nnc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H22N4O3S/c1-2-3-13-19-25-26-23(31-19)24-20(28)18(14-15-9-5-4-6-10-15)27-21(29)16-11-7-8-12-17(16)22(27)30/h4-12,18H,2-3,13-14H2,1H3,(H,24,26,28)
InChIKeySRNDCYVUIKOJDO-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.73
Rot. Bonds8

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 2955149) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID2955149
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCCCCc1nnc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C23H22N4O3S/c1-2-3-13-19-25-26-23(31-19)24-20(28)18(14-15-9-5-4-6-10-15)27-21(29)16-11-7-8-12-17(16)22(27)30/h4-12,18H,2-3,13-14H2,1H3,(H,24,26,28)
InChIKeySRNDCYVUIKOJDO-UHFFFAOYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 2787785
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 98208742
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 4005296
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 42897297
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177049
benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate
CID 55944795
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177050
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 2955149) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is CCCCc1nnc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is SRNDCYVUIKOJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-3-13-19-25-26-23(31-19)24-20(28)18(14-15-9-5-4-6-10-15)27-21(29)16-11-7-8-12-17(16)22(27)30/h4-12,18H,2-3,13-14H2,1H3,(H,24,26,28).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 434.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2955149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).