N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H24N4O2S2 — CID 17151965

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)s1
InChIInChI=1S/C19H24N4O2S2/c1-5-13(4)26-19-22-21-18(27-19)20-17(25)14-9-16(24)23(10-14)15-8-11(2)6-7-12(15)3/h6-8,13-14H,5,9-10H2,1-4H3,(H,20,21,25)
InChIKeyHRERTXJQZGEXRW-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.04
Rot. Bonds6

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17151965) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17151965
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)s1
InChIInChI=1S/C19H24N4O2S2/c1-5-13(4)26-19-22-21-18(27-19)20-17(25)14-9-16(24)23(10-14)15-8-11(2)6-7-12(15)3/h6-8,13-14H,5,9-10H2,1-4H3,(H,20,21,25)
InChIKeyHRERTXJQZGEXRW-UHFFFAOYSA-N
XLogP4.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483501
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120997
1-(2,5-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17151978
(2S)-2-[[5-[[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483371
(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7483571
(2R)-2-[[5-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483650
(3R)-N-[5-[(2R)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438470
(3S)-1-(5-chloro-2-methylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51698555
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6471374
1-(2,5-dimethylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 3160101
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 5181575
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 44906160

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17151965) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCC(C)Sc1nnc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HRERTXJQZGEXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-5-13(4)26-19-22-21-18(27-19)20-17(25)14-9-16(24)23(10-14)15-8-11(2)6-7-12(15)3/h6-8,13-14H,5,9-10H2,1-4H3,(H,20,21,25).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17151965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).