(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

C18H23N5O2 — CID 96512131

IUPAC(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCCc1nc(CN(C)[C@H]2CCN(Cc3nc4ccccc4o3)C2)no1
InChIInChI=1S/C18H23N5O2/c1-3-17-20-16(21-25-17)11-22(2)13-8-9-23(10-13)12-18-19-14-6-4-5-7-15(14)24-18/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyJQHBQDAMXYVANS-ZDUSSCGKSA-N
MW341.42 g/mol
LogP2.48
Rot. Bonds6

About (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (PubChem CID 96512131) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
PubChem CID96512131
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCCc1nc(CN(C)[C@H]2CCN(Cc3nc4ccccc4o3)C2)no1
InChIInChI=1S/C18H23N5O2/c1-3-17-20-16(21-25-17)11-22(2)13-8-9-23(10-13)12-18-19-14-6-4-5-7-15(14)24-18/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyJQHBQDAMXYVANS-ZDUSSCGKSA-N
XLogP2.48
TPSA71.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 96512160
1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 75373793
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
CID 71872697
(3S)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine
CID 97217440
N-[2-[(3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 96512147
(2S)-1-[(3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95780183
1-[2-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile
CID 71872707
(3S)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 97217433
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
2-[(3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 95780185
(3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine
CID 95614088
(3R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine
CID 97028097

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (CID 96512131) is (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is CCc1nc(CN(C)[C@H]2CCN(Cc3nc4ccccc4o3)C2)no1.
What is the InChIKey of (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The InChIKey is JQHBQDAMXYVANS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-17-20-16(21-25-17)11-22(2)13-8-9-23(10-13)12-18-19-14-6-4-5-7-15(14)24-18/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
(3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine has a molecular weight of 341.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzoxazol-2-ylmethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 96512131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).