2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

C29H34N4O — CID 25204434

IUPAC2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
SMILESc1ccc2c(c1)nc(-c1ccc(-c3nc(CN4CCCC4)co3)cc1)n2CCC1CCCCC1
InChIInChI=1S/C29H34N4O/c1-2-8-22(9-3-1)16-19-33-27-11-5-4-10-26(27)31-28(33)23-12-14-24(15-13-23)29-30-25(21-34-29)20-32-17-6-7-18-32/h4-5,10-15,21-22H,1-3,6-9,16-20H2
InChIKeyRQZDUPZPCVQKIY-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.92
Rot. Bonds7

About 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole (PubChem CID 25204434) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
PubChem CID25204434
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
SMILESc1ccc2c(c1)nc(-c1ccc(-c3nc(CN4CCCC4)co3)cc1)n2CCC1CCCCC1
InChIInChI=1S/C29H34N4O/c1-2-8-22(9-3-1)16-19-33-27-11-5-4-10-26(27)31-28(33)23-12-14-24(15-13-23)29-30-25(21-34-29)20-32-17-6-7-18-32/h4-5,10-15,21-22H,1-3,6-9,16-20H2
InChIKeyRQZDUPZPCVQKIY-UHFFFAOYSA-N
XLogP6.92
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?
The IUPAC name of 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole (CID 25204434) is 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?
The canonical SMILES for 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole is c1ccc2c(c1)nc(-c1ccc(-c3nc(CN4CCCC4)co3)cc1)n2CCC1CCCCC1.
What is the InChIKey of 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?
The InChIKey is RQZDUPZPCVQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-2-8-22(9-3-1)16-19-33-27-11-5-4-10-26(27)31-28(33)23-12-14-24(15-13-23)29-30-25(21-34-29)20-32-17-6-7-18-32/h4-5,10-15,21-22H,1-3,6-9,16-20H2.
What are the key properties of 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole?
2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole has a molecular weight of 454.62 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole is sourced from PubChem (CID 25204434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).