(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one

C27H26Cl2N4O2 — CID 134457535

IUPAC(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2C1CCC1
InChIInChI=1S/C27H26Cl2N4O2/c1-15-26(16(2)35-31-15)17-9-12-23-22(13-17)30-27(33(23)18-5-3-6-18)24-7-4-8-25(34)32(24)19-10-11-20(28)21(29)14-19/h9-14,18,24H,3-8H2,1-2H3/t24-/m0/s1
InChIKeyGDGOBUNFKVGILJ-DEOSSOPVSA-N
MW509.44 g/mol
LogP7.60
Rot. Bonds4

About (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one

(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one (PubChem CID 134457535) has the molecular formula C27H26Cl2N4O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
PubChem CID134457535
Molecular FormulaC27H26Cl2N4O2
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2C1CCC1
InChIInChI=1S/C27H26Cl2N4O2/c1-15-26(16(2)35-31-15)17-9-12-23-22(13-17)30-27(33(23)18-5-3-6-18)24-7-4-8-25(34)32(24)19-10-11-20(28)21(29)14-19/h9-14,18,24H,3-8H2,1-2H3/t24-/m0/s1
InChIKeyGDGOBUNFKVGILJ-DEOSSOPVSA-N
XLogP7.60
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one?
The IUPAC name of (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one (CID 134457535) is (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one.
What is the SMILES notation for (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one?
The canonical SMILES for (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2C1CCC1.
What is the InChIKey of (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one?
The InChIKey is GDGOBUNFKVGILJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2/c1-15-26(16(2)35-31-15)17-9-12-23-22(13-17)30-27(33(23)18-5-3-6-18)24-7-4-8-25(34)32(24)19-10-11-20(28)21(29)14-19/h9-14,18,24H,3-8H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one?
(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one has a molecular weight of 509.44 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one is sourced from PubChem (CID 134457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).