4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

C23H23N5O3S — CID 17203945

IUPAC4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)cc1
InChIInChI=1S/C23H23N5O3S/c1-2-6-19(29)24-17-11-9-15(10-12-17)21(31)25-23-27-26-22(32-23)16-13-20(30)28(14-16)18-7-4-3-5-8-18/h3-5,7-12,16H,2,6,13-14H2,1H3,(H,24,29)(H,25,27,31)
InChIKeyVTTAKXYSIGZRQS-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.05
Rot. Bonds7

About 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17203945) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17203945
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)cc1
InChIInChI=1S/C23H23N5O3S/c1-2-6-19(29)24-17-11-9-15(10-12-17)21(31)25-23-27-26-22(32-23)16-13-20(30)28(14-16)18-7-4-3-5-8-18/h3-5,7-12,16H,2,6,13-14H2,1H3,(H,24,29)(H,25,27,31)
InChIKeyVTTAKXYSIGZRQS-UHFFFAOYSA-N
XLogP4.05
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17203984
3-benzamido-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203887
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204376
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204177
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204368
4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 28740567
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17203945) is 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is CCCC(=O)Nc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)s2)cc1.
What is the InChIKey of 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VTTAKXYSIGZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-2-6-19(29)24-17-11-9-15(10-12-17)21(31)25-23-27-26-22(32-23)16-13-20(30)28(14-16)18-7-4-3-5-8-18/h3-5,7-12,16H,2,6,13-14H2,1H3,(H,24,29)(H,25,27,31).
What are the key properties of 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 449.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).