3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

C17H19N5O2S — CID 95720222

IUPAC3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(=O)c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)no1
InChIInChI=1S/C17H19N5O2S/c1-21(2)17(23)15-19-14(20-24-15)10-22-9-5-7-12(22)16-18-11-6-3-4-8-13(11)25-16/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyKQOCUIPKVBOJSC-LBPRGKRZSA-N
MW357.44 g/mol
LogP2.72
Rot. Bonds4

About 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 95720222) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID95720222
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)C(=O)c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)no1
InChIInChI=1S/C17H19N5O2S/c1-21(2)17(23)15-19-14(20-24-15)10-22-9-5-7-12(22)16-18-11-6-3-4-8-13(11)25-16/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyKQOCUIPKVBOJSC-LBPRGKRZSA-N
XLogP2.72
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide (CID 95720222) is 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide is CN(C)C(=O)c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)no1.
What is the InChIKey of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KQOCUIPKVBOJSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-21(2)17(23)15-19-14(20-24-15)10-22-9-5-7-12(22)16-18-11-6-3-4-8-13(11)25-16/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide?
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 95720222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).