tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate

C26H44N6O8S3 — CID 160925372

IUPACtert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate
SMILESC.CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.O.S
InChIInChI=1S/C13H19N3O3S.C12H17N3O4S.CH4.H2O.H2S/c1-8(17)10-14-15-11(20-10)9-6-5-7-16(9)12(18)19-13(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;;;/h9H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);1H4;2*1H2/t9-;7-;;;/m00.../s1
InChIKeyGSXKHRFHTLPLQO-FJTGWAPSSA-N
MW664.87 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate

tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate (PubChem CID 160925372) has the molecular formula C26H44N6O8S3 and a molecular weight of 664.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate
PubChem CID160925372
Molecular FormulaC26H44N6O8S3
Molecular Weight664.87 g/mol
Exact Mass664.24
IUPAC Nametert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate
SMILESC.CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.O.S
InChIInChI=1S/C13H19N3O3S.C12H17N3O4S.CH4.H2O.H2S/c1-8(17)10-14-15-11(20-10)9-6-5-7-16(9)12(18)19-13(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;;;/h9H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);1H4;2*1H2/t9-;7-;;;/m00.../s1
InChIKeyGSXKHRFHTLPLQO-FJTGWAPSSA-N
XLogP5.05
TPSA196.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
3-bromo-2-methylaniline;tert-butyl (2S)-2-[5-[2-(3-bromo-2-methylphenyl)acetyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid
CID 165077317
tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893814
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 67291340
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
CID 175877765
tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate
CID 10084409
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate?
The IUPAC name of tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate (CID 160925372) is tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate.
What is the SMILES notation for tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate?
The canonical SMILES for tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate is C.CC(=O)c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(C(=O)O)s1.O.S.
What is the InChIKey of tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate?
The InChIKey is GSXKHRFHTLPLQO-FJTGWAPSSA-N. The full InChI is InChI=1S/C13H19N3O3S.C12H17N3O4S.CH4.H2O.H2S/c1-8(17)10-14-15-11(20-10)9-6-5-7-16(9)12(18)19-13(2,3)4;1-12(2,3)19-11(18)15-6-4-5-7(15)8-13-14-9(20-8)10(16)17;;;/h9H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,16,17);1H4;2*1H2/t9-;7-;;;/m00.../s1.
What are the key properties of tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate?
tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate has a molecular weight of 664.87 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate is sourced from PubChem (CID 160925372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).