[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone

C22H20N4O3S — CID 45233636

IUPAC[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESCc1nc2cc(OCc3cc(C(=O)N4CCCC4c4ccccn4)no3)ccc2s1
InChIInChI=1S/C22H20N4O3S/c1-14-24-18-11-15(7-8-21(18)30-14)28-13-16-12-19(25-29-16)22(27)26-10-4-6-20(26)17-5-2-3-9-23-17/h2-3,5,7-9,11-12,20H,4,6,10,13H2,1H3
InChIKeyQOKCBCSCDAGMPA-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.54
Rot. Bonds5

About [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone

[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (PubChem CID 45233636) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
PubChem CID45233636
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESCc1nc2cc(OCc3cc(C(=O)N4CCCC4c4ccccn4)no3)ccc2s1
InChIInChI=1S/C22H20N4O3S/c1-14-24-18-11-15(7-8-21(18)30-14)28-13-16-12-19(25-29-16)22(27)26-10-4-6-20(26)17-5-2-3-9-23-17/h2-3,5,7-9,11-12,20H,4,6,10,13H2,1H3
InChIKeyQOKCBCSCDAGMPA-UHFFFAOYSA-N
XLogP4.54
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-methylpropyl)-1,2-oxazol-3-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 95128403
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 50964981
[(2R)-2-pyridin-2-ylpiperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 25289044
5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N'-(pyridine-4-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 44541623
N-(cyclobutylmethyl)-5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 45183054
1-[4-[[3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone
CID 42508366
N-methyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 45219552
methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
CID 44542058
1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 45200993
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 45240305
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 55500488
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70783533

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (CID 45233636) is [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is Cc1nc2cc(OCc3cc(C(=O)N4CCCC4c4ccccn4)no3)ccc2s1.
What is the InChIKey of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is QOKCBCSCDAGMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-24-18-11-15(7-8-21(18)30-14)28-13-16-12-19(25-29-16)22(27)26-10-4-6-20(26)17-5-2-3-9-23-17/h2-3,5,7-9,11-12,20H,4,6,10,13H2,1H3.
What are the key properties of [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 420.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 45233636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).