(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H24N4O4S — CID 9351775

IUPAC(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)CC2=O)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)17-21-22-18(28-17)20-16(25)11-8-15(24)23(10-11)13-7-6-12(26-4)9-14(13)27-5/h6-7,9,11H,8,10H2,1-5H3,(H,20,22,25)/t11-/m0/s1
InChIKeyNFGCTOHNGHLUNO-NSHDSACASA-N
MW404.49 g/mol
LogP2.84
Rot. Bonds5

About (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9351775) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9351775
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)CC2=O)c(OC)c1
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)17-21-22-18(28-17)20-16(25)11-8-15(24)23(10-11)13-7-6-12(26-4)9-14(13)27-5/h6-7,9,11H,8,10H2,1-5H3,(H,20,22,25)/t11-/m0/s1
InChIKeyNFGCTOHNGHLUNO-NSHDSACASA-N
XLogP2.84
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351874
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720446
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369838
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 45495950
(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351784
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 55636737
N-(2-tert-butylphenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42904433
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425535
(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-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9351775) is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NFGCTOHNGHLUNO-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-19(2,3)17-21-22-18(28-17)20-16(25)11-8-15(24)23(10-11)13-7-6-12(26-4)9-14(13)27-5/h6-7,9,11H,8,10H2,1-5H3,(H,20,22,25)/t11-/m0/s1.
What are the key properties of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9351775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).