3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C19H29N5O2 — CID 129330703

IUPAC3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)n1
InChIInChI=1S/C19H29N5O2/c1-4-25-13(2)18-21-17(26-22-18)12-24-11-7-10-16(24)19-20-14-8-5-6-9-15(14)23(19)3/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyBBENOEJNPQDPOE-XJKSGUPXSA-N
MW359.47 g/mol
LogP3.12
Rot. Bonds6

About 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 129330703) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID129330703
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)n1
InChIInChI=1S/C19H29N5O2/c1-4-25-13(2)18-21-17(26-22-18)12-24-11-7-10-16(24)19-20-14-8-5-6-9-15(14)23(19)3/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyBBENOEJNPQDPOE-XJKSGUPXSA-N
XLogP3.12
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-cyclopentyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128981085
3-(2-methoxyethyl)-5-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 129338552
3-[(1R)-1-ethoxyethyl]-5-[[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 129461066
3-benzyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128967394
[1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 111434585
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
3-[(1S)-1-methoxyethyl]-5-[[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 129473948
2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 129334462
2-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 128978977
3-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 129477624
2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 129330703) is 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CCO[C@@H](C)c1noc(CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)n1.
What is the InChIKey of 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BBENOEJNPQDPOE-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-4-25-13(2)18-21-17(26-22-18)12-24-11-7-10-16(24)19-20-14-8-5-6-9-15(14)23(19)3/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 359.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxyethyl]-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 129330703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).