2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C16H19N3O2S — CID 124730454

IUPAC2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc3c2OCCO3)s1
InChIInChI=1S/C16H19N3O2S/c1-11-17-18-15(22-11)10-19-7-3-5-13(19)12-4-2-6-14-16(12)21-9-8-20-14/h2,4,6,13H,3,5,7-10H2,1H3/t13-/m0/s1
InChIKeyHNBRIHIJVGDHSZ-ZDUSSCGKSA-N
MW317.41 g/mol
LogP2.95
Rot. Bonds3

About 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 124730454) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID124730454
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc3c2OCCO3)s1
InChIInChI=1S/C16H19N3O2S/c1-11-17-18-15(22-11)10-19-7-3-5-13(19)12-4-2-6-14-16(12)21-9-8-20-14/h2,4,6,13H,3,5,7-10H2,1H3/t13-/m0/s1
InChIKeyHNBRIHIJVGDHSZ-ZDUSSCGKSA-N
XLogP2.95
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 118788668
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751671
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidine
CID 166187206
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457507
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118771820
2-methyl-5-[[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125136328
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 154747688
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]ethyl]benzoic acid
CID 136550403
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
3-(2-methoxyethyl)-5-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 118769492

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 124730454) is 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CN2CCC[C@H]2c2cccc3c2OCCO3)s1.
What is the InChIKey of 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is HNBRIHIJVGDHSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-17-18-15(22-11)10-19-7-3-5-13(19)12-4-2-6-14-16(12)21-9-8-20-14/h2,4,6,13H,3,5,7-10H2,1H3/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 317.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 124730454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).