[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone

C22H20N4O3S — CID 55500488

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)cc2)no1
InChIInChI=1S/C22H20N4O3S/c1-14-23-20(25-29-14)13-28-16-10-8-15(9-11-16)22(27)26-12-4-6-18(26)21-24-17-5-2-3-7-19(17)30-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3
InChIKeyYPHVCILNPCXQLT-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.54
Rot. Bonds5

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone (PubChem CID 55500488) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
PubChem CID55500488
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nc(COc2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)cc2)no1
InChIInChI=1S/C22H20N4O3S/c1-14-23-20(25-29-14)13-28-16-10-8-15(9-11-16)22(27)26-12-4-6-18(26)21-24-17-5-2-3-7-19(17)30-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3
InChIKeyYPHVCILNPCXQLT-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

[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51947978
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 9461544
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 29365042
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 18090664
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41291675
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone (CID 55500488) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone is Cc1nc(COc2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)cc2)no1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
The InChIKey is YPHVCILNPCXQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-23-20(25-29-14)13-28-16-10-8-15(9-11-16)22(27)26-12-4-6-18(26)21-24-17-5-2-3-7-19(17)30-21/h2-3,5,7-11,18H,4,6,12-13H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]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 [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 55500488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).