(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

C22H27N3O3 — CID 72840517

IUPAC(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCCC3c3cc(C(C)C)on3)ccc2o1
InChIInChI=1S/C22H27N3O3/c1-4-5-8-21-23-17-12-15(9-10-19(17)27-21)22(26)25-11-6-7-18(25)16-13-20(14(2)3)28-24-16/h9-10,12-14,18H,4-8,11H2,1-3H3
InChIKeySOKXJFFDZQDKKI-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.26
Rot. Bonds6

About (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 72840517) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID72840517
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCCC3c3cc(C(C)C)on3)ccc2o1
InChIInChI=1S/C22H27N3O3/c1-4-5-8-21-23-17-12-15(9-10-19(17)27-21)22(26)25-11-6-7-18(25)16-13-20(14(2)3)28-24-16/h9-10,12-14,18H,4-8,11H2,1-3H3
InChIKeySOKXJFFDZQDKKI-UHFFFAOYSA-N
XLogP5.26
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (CID 72840517) is (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is CCCCc1nc2cc(C(=O)N3CCCC3c3cc(C(C)C)on3)ccc2o1.
What is the InChIKey of (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SOKXJFFDZQDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-5-8-21-23-17-12-15(9-10-19(17)27-21)22(26)25-11-6-7-18(25)16-13-20(14(2)3)28-24-16/h9-10,12-14,18H,4-8,11H2,1-3H3.
What are the key properties of (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
(2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,3-benzoxazol-5-yl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72840517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).