(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C19H24N4O4S — CID 9351784

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(CC(C)C)s3)CC2=O)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)14-6-5-13(26-3)9-15(14)27-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,20,22,25)/t12-/m0/s1
InChIKeyJEHKIBMUACCRIA-LBPRGKRZSA-N
MW404.49 g/mol
LogP2.75
Rot. Bonds7

About (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9351784) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9351784
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(CC(C)C)s3)CC2=O)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)14-6-5-13(26-3)9-15(14)27-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,20,22,25)/t12-/m0/s1
InChIKeyJEHKIBMUACCRIA-LBPRGKRZSA-N
XLogP2.75
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 85000731
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351775
(3S)-1-(2,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9397089
(3R)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351874
1-(2,4-difluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55624061
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440
1-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45492097
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 112760983
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981
(3S)-1-(2,4-dimethoxyphenyl)-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9268410
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9351784) is (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3nnc(CC(C)C)s3)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JEHKIBMUACCRIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)14-6-5-13(26-3)9-15(14)27-4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,20,22,25)/t12-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9351784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).