2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide

C31H38N4O7S — CID 91347442

IUPAC2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC1(C(=O)NC2CC(=O)OC2OCc2ccccc2)SC=NN1C(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C31H38N4O7S/c1-5-6-16-31(30(39)33-24-17-25(36)42-29(24)41-18-21-10-8-7-9-11-21)35(32-19-43-31)28(38)26(20(2)3)34-27(37)22-12-14-23(40-4)15-13-22/h7-15,19-20,24,26,29H,5-6,16-18H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyZFRWQFZRHNNSFD-UHFFFAOYSA-N
MW610.73 g/mol
LogP3.83
Rot. Bonds13

About 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide

2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 91347442) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID91347442
Molecular FormulaC31H38N4O7S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC1(C(=O)NC2CC(=O)OC2OCc2ccccc2)SC=NN1C(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C31H38N4O7S/c1-5-6-16-31(30(39)33-24-17-25(36)42-29(24)41-18-21-10-8-7-9-11-21)35(32-19-43-31)28(38)26(20(2)3)34-27(37)22-12-14-23(40-4)15-13-22/h7-15,19-20,24,26,29H,5-6,16-18H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyZFRWQFZRHNNSFD-UHFFFAOYSA-N
XLogP3.83
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
CID 91509440
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 154428997
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
N-[(2S,3S)-1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 31240518
1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043793
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
N-[(2R)-3-methylbutan-2-yl]-4-(phenoxymethyl)benzamide
CID 41380086
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide (CID 91347442) is 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide is CCCCC1(C(=O)NC2CC(=O)OC2OCc2ccccc2)SC=NN1C(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C.
What is the InChIKey of 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZFRWQFZRHNNSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-5-6-16-31(30(39)33-24-17-25(36)42-29(24)41-18-21-10-8-7-9-11-21)35(32-19-43-31)28(38)26(20(2)3)34-27(37)22-12-14-23(40-4)15-13-22/h7-15,19-20,24,26,29H,5-6,16-18H2,1-4H3,(H,33,39)(H,34,37).
What are the key properties of 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide?
2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 91347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).