5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C20H20N4O4S — CID 146025140

IUPAC5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C20H20N4O4S/c1-23-17-12-14(6-7-18(17)28-20(23)25)29(26,27)24-10-8-13(9-11-24)19-21-15-4-2-3-5-16(15)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyWWASNALYGBEKEA-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.58
Rot. Bonds3

About 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 146025140) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID146025140
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C20H20N4O4S/c1-23-17-12-14(6-7-18(17)28-20(23)25)29(26,27)24-10-8-13(9-11-24)19-21-15-4-2-3-5-16(15)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyWWASNALYGBEKEA-UHFFFAOYSA-N
XLogP2.58
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 18133809
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582851
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
5-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carbaldehyde
CID 169334306
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18575330
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 24685775
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 146025140) is 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc21.
What is the InChIKey of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is WWASNALYGBEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23-17-12-14(6-7-18(17)28-20(23)25)29(26,27)24-10-8-13(9-11-24)19-21-15-4-2-3-5-16(15)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22).
What are the key properties of 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 412.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 146025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).