1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C17H20N4O3S2 — CID 44906160

IUPAC1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)Nc2nnc(SC(C)C)s2)CC1=O
InChIInChI=1S/C17H20N4O3S2/c1-10(2)25-17-20-19-16(26-17)18-15(23)11-8-14(22)21(9-11)12-6-4-5-7-13(12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,23)
InChIKeyHPXHVZKLERSCTL-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 44906160) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID44906160
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)Nc2nnc(SC(C)C)s2)CC1=O
InChIInChI=1S/C17H20N4O3S2/c1-10(2)25-17-20-19-16(26-17)18-15(23)11-8-14(22)21(9-11)12-6-4-5-7-13(12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,23)
InChIKeyHPXHVZKLERSCTL-UHFFFAOYSA-N
XLogP3.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892690
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 41105956
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720446
(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866804
(2S)-2-[[5-[[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483371
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
1-(2-methoxyphenyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 78772198
methyl 2-[[(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 96556712
methyl 2-[[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 94871389
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 44906160) is 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is COc1ccccc1N1CC(C(=O)Nc2nnc(SC(C)C)s2)CC1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is HPXHVZKLERSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-10(2)25-17-20-19-16(26-17)18-15(23)11-8-14(22)21(9-11)12-6-4-5-7-13(12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,23).
What are the key properties of 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 44906160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).