4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

C18H21BrN4O2 — CID 143429972

IUPAC4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1
InChIInChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24)
InChIKeyMFSZVQHAQLBJRE-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.80
Rot. Bonds2

About 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (PubChem CID 143429972) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
PubChem CID143429972
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1
InChIInChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24)
InChIKeyMFSZVQHAQLBJRE-UHFFFAOYSA-N
XLogP2.80
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
CID 143430029
4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
CID 59850159
1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 11439171
3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
CID 91226179
5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207901
3-[1-(4-ethyloxan-4-yl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride
CID 69122480
3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 70316488
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride
CID 69173233
3-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 120924733
5-hydroxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 117207805
5-methyl-3-[2-methyl-1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 25029193

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (CID 143429972) is 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is N#CC1(N2CCC(n3c(=O)[nH]c4ccc(Br)cc43)CC2)CCOCC1.
What is the InChIKey of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The InChIKey is MFSZVQHAQLBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-13-1-2-15-16(11-13)23(17(24)21-15)14-3-7-22(8-4-14)18(12-20)5-9-25-10-6-18/h1-2,11,14H,3-10H2,(H,21,24).
What are the key properties of 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile has a molecular weight of 405.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 143429972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).