3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

C16H18N4OS — CID 136570253

IUPAC3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2nc(Cc3nsc4ccccc34)no2)C1
InChIInChI=1S/C16H18N4OS/c1-20-7-6-11(10-20)8-16-17-15(18-21-16)9-13-12-4-2-3-5-14(12)22-19-13/h2-5,11H,6-10H2,1H3
InChIKeyQQBZZXDJDSCXLB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.76
Rot. Bonds4

About 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 136570253) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID136570253
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2nc(Cc3nsc4ccccc34)no2)C1
InChIInChI=1S/C16H18N4OS/c1-20-7-6-11(10-20)8-16-17-15(18-21-16)9-13-12-4-2-3-5-14(12)22-19-13/h2-5,11H,6-10H2,1H3
InChIKeyQQBZZXDJDSCXLB-UHFFFAOYSA-N
XLogP2.76
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081022
N-methyl-1-[5-[(1-methylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 115078585
N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081578
3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 72861115
3-[2-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]quinazolin-4-one
CID 56722649
(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
CID 95225307
2-[5-[(1-ethylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078517
1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115080232
3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole
CID 66932448
5-[(1-methoxypiperidin-4-yl)methyl]-3-[(3-methyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 155957036
2-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 84662847

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (CID 136570253) is 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is CN1CCC(Cc2nc(Cc3nsc4ccccc34)no2)C1.
What is the InChIKey of 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QQBZZXDJDSCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-20-7-6-11(10-20)8-16-17-15(18-21-16)9-13-12-4-2-3-5-14(12)22-19-13/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 314.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136570253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).