4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one

C22H29N5O2 — CID 95231480

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1c([C@@H]2CCCN2C(=O)CCCc2nc(C(C)(C)C)no2)nc2ccccc21
InChIInChI=1S/C22H29N5O2/c1-22(2,3)21-24-18(29-25-21)12-7-13-19(28)27-14-8-11-17(27)20-23-15-9-5-6-10-16(15)26(20)4/h5-6,9-10,17H,7-8,11-14H2,1-4H3/t17-/m0/s1
InChIKeyWIFLCBQQPMEBTQ-KRWDZBQOSA-N
MW395.51 g/mol
LogP3.94
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95231480) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID95231480
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1c([C@@H]2CCCN2C(=O)CCCc2nc(C(C)(C)C)no2)nc2ccccc21
InChIInChI=1S/C22H29N5O2/c1-22(2,3)21-24-18(29-25-21)12-7-13-19(28)27-14-8-11-17(27)20-23-15-9-5-6-10-16(15)26(20)4/h5-6,9-10,17H,7-8,11-14H2,1-4H3/t17-/m0/s1
InChIKeyWIFLCBQQPMEBTQ-KRWDZBQOSA-N
XLogP3.94
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764637
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 94616712
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 38483127
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 126428480
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 119634070
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 56779253
4-hydroxy-6-methyl-1-[4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 91822587
4-hydroxy-6-methyl-1-[4-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 171145175
1-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94640388
3-[2-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56821041

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 95231480) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one is Cn1c([C@@H]2CCCN2C(=O)CCCc2nc(C(C)(C)C)no2)nc2ccccc21.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is WIFLCBQQPMEBTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-22(2,3)21-24-18(29-25-21)12-7-13-19(28)27-14-8-11-17(27)20-23-15-9-5-6-10-16(15)26(20)4/h5-6,9-10,17H,7-8,11-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 395.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95231480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).