(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C19H21N5O4S2 — CID 41105908

IUPAC(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCC(=O)[C@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)C(=O)N(C)C
InChIInChI=1S/C19H21N5O4S2/c1-11(25)15(17(28)23(2)3)29-19-22-21-18(30-19)20-16(27)12-9-14(26)24(10-12)13-7-5-4-6-8-13/h4-8,12,15H,9-10H2,1-3H3,(H,20,21,27)/t12-,15+/m1/s1
InChIKeyDOBNIOSHOVIGDV-DOMZBBRYSA-N
MW447.54 g/mol
LogP1.67
Rot. Bonds7

About (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 41105908) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID41105908
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCC(=O)[C@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)C(=O)N(C)C
InChIInChI=1S/C19H21N5O4S2/c1-11(25)15(17(28)23(2)3)29-19-22-21-18(30-19)20-16(27)12-9-14(26)24(10-12)13-7-5-4-6-8-13/h4-8,12,15H,9-10H2,1-3H3,(H,20,21,27)/t12-,15+/m1/s1
InChIKeyDOBNIOSHOVIGDV-DOMZBBRYSA-N
XLogP1.67
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7483571
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
(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-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483501
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
1-(2-methoxyphenyl)-5-oxo-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 44906160
(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895
(2S)-2-[[5-[[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483371
(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40975928
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
(3R)-5-oxo-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 7438133

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 41105908) is (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CC(=O)[C@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)C(=O)N(C)C.
What is the InChIKey of (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is DOBNIOSHOVIGDV-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-11(25)15(17(28)23(2)3)29-19-22-21-18(30-19)20-16(27)12-9-14(26)24(10-12)13-7-5-4-6-8-13/h4-8,12,15H,9-10H2,1-3H3,(H,20,21,27)/t12-,15+/m1/s1.
What are the key properties of (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[(2S)-1-(dimethylamino)-1,3-dioxobutan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 41105908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).