[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone

C21H29N3O3 — CID 11257254

IUPAC[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCCO3)ccc2n1CC1CCOCC1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)20-22-17-13-16(19(25)24-9-4-10-27-24)5-6-18(17)23(20)14-15-7-11-26-12-8-15/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyNIOQWKJIBQMFNS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.54
Rot. Bonds3

About [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone

[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone (PubChem CID 11257254) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
PubChem CID11257254
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCCO3)ccc2n1CC1CCOCC1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)20-22-17-13-16(19(25)24-9-4-10-27-24)5-6-18(17)23(20)14-15-7-11-26-12-8-15/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyNIOQWKJIBQMFNS-UHFFFAOYSA-N
XLogP3.54
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone?
The IUPAC name of [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone (CID 11257254) is [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone.
What is the SMILES notation for [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone?
The canonical SMILES for [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone is CC(C)(C)c1nc2cc(C(=O)N3CCCO3)ccc2n1CC1CCOCC1.
What is the InChIKey of [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone?
The InChIKey is NIOQWKJIBQMFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)20-22-17-13-16(19(25)24-9-4-10-27-24)5-6-18(17)23(20)14-15-7-11-26-12-8-15/h5-6,13,15H,4,7-12,14H2,1-3H3.
What are the key properties of [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone?
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone has a molecular weight of 371.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone is sourced from PubChem (CID 11257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).