(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H23N5O5S2 — CID 40866804

IUPAC(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCNC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1
InChIInChI=1S/C19H23N5O5S2/c1-28-8-7-20-15(25)11-30-19-23-22-18(31-19)21-17(27)12-9-16(26)24(10-12)13-5-3-4-6-14(13)29-2/h3-6,12H,7-11H2,1-2H3,(H,20,25)(H,21,22,27)/t12-/m0/s1
InChIKeyBKGMLJGFVIUWGJ-LBPRGKRZSA-N
MW465.56 g/mol
LogP1.39
Rot. Bonds10

About (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40866804) has the molecular formula C19H23N5O5S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID40866804
Molecular FormulaC19H23N5O5S2
Molecular Weight465.56 g/mol
Exact Mass465.11
IUPAC Name(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCNC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1
InChIInChI=1S/C19H23N5O5S2/c1-28-8-7-20-15(25)11-30-19-23-22-18(31-19)21-17(27)12-9-16(26)24(10-12)13-5-3-4-6-14(13)29-2/h3-6,12H,7-11H2,1-2H3,(H,20,25)(H,21,22,27)/t12-/m0/s1
InChIKeyBKGMLJGFVIUWGJ-LBPRGKRZSA-N
XLogP1.39
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 41105956
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
1-(2-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24892690
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 44906160
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720446
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
(3S)-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40846571
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
(3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40836704
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 86286425
(3R)-1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99986180

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 40866804) is (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COCCNC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1.
What is the InChIKey of (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BKGMLJGFVIUWGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N5O5S2/c1-28-8-7-20-15(25)11-30-19-23-22-18(31-19)21-17(27)12-9-16(26)24(10-12)13-5-3-4-6-14(13)29-2/h3-6,12H,7-11H2,1-2H3,(H,20,25)(H,21,22,27)/t12-/m0/s1.
What are the key properties of (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40866804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).