benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate

C17H17N5O2S — CID 98007467

IUPACbenzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C17H17N5O2S/c23-17(24-11-13-5-2-1-3-6-13)22-9-4-7-14(22)15-19-16(20-25-15)21-10-8-18-12-21/h1-3,5-6,8,10,12,14H,4,7,9,11H2/t14-/m1/s1
InChIKeyPMAZOTAMWTWRFU-CQSZACIVSA-N
MW355.42 g/mol
LogP3.20
Rot. Bonds4

About benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate

benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 98007467) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID98007467
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Namebenzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C17H17N5O2S/c23-17(24-11-13-5-2-1-3-6-13)22-9-4-7-14(22)15-19-16(20-25-15)21-10-8-18-12-21/h1-3,5-6,8,10,12,14H,4,7,9,11H2/t14-/m1/s1
InChIKeyPMAZOTAMWTWRFU-CQSZACIVSA-N
XLogP3.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 14814122
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CID 22301802
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl (2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 57196602
benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948774
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl (2S)-2-(1-bromo-8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86720303
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate (CID 98007467) is benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1c1nc(-n2ccnc2)ns1.
What is the InChIKey of benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is PMAZOTAMWTWRFU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-17(24-11-13-5-2-1-3-6-13)22-9-4-7-14(22)15-19-16(20-25-15)21-10-8-18-12-21/h1-3,5-6,8,10,12,14H,4,7,9,11H2/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 98007467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).