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

C20H23N5O4S2 — CID 40865569

IUPAC(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H23N5O4S2/c26-16(21-10-15-7-4-8-29-15)12-30-20-24-23-19(31-20)22-18(28)13-9-17(27)25(11-13)14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,21,26)(H,22,23,28)/t13-,15+/m1/s1
InChIKeyJBACSWAOFUJOCM-HIFRSBDPSA-N
MW461.57 g/mol
LogP1.92
Rot. Bonds8

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

(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide (PubChem CID 40865569) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
PubChem CID40865569
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H23N5O4S2/c26-16(21-10-15-7-4-8-29-15)12-30-20-24-23-19(31-20)22-18(28)13-9-17(27)25(11-13)14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,21,26)(H,22,23,28)/t13-,15+/m1/s1
InChIKeyJBACSWAOFUJOCM-HIFRSBDPSA-N
XLogP1.92
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895
2-chloro-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7945026
2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 23796964
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 18561174
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 18561189
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 18561300
(3R)-5-oxo-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1-phenylpyrrolidine-3-carboxamide
CID 9350768
2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892667
4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide (CID 40865569) is (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide is O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC[C@@H]1CCCO1.
What is the InChIKey of (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is JBACSWAOFUJOCM-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c26-16(21-10-15-7-4-8-29-15)12-30-20-24-23-19(31-20)22-18(28)13-9-17(27)25(11-13)14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,21,26)(H,22,23,28)/t13-,15+/m1/s1.
What are the key properties of (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide?
(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40865569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).