(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one

C22H27N5O4S — CID 134457730

IUPAC(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H27N5O4S/c1-13-21(14(2)31-25-13)15-7-8-19-18(11-15)24-22(17-5-4-6-20(28)23-17)27(19)16-9-10-26(12-16)32(3,29)30/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyXMBHYIMACOXQKK-IAGOWNOFSA-N
MW457.56 g/mol
LogP2.86
Rot. Bonds4

About (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one

(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one (PubChem CID 134457730) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
PubChem CID134457730
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C22H27N5O4S/c1-13-21(14(2)31-25-13)15-7-8-19-18(11-15)24-22(17-5-4-6-20(28)23-17)27(19)16-9-10-26(12-16)32(3,29)30/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyXMBHYIMACOXQKK-IAGOWNOFSA-N
XLogP2.86
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-1-(3,4-dichlorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CID 160726162
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158763061
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 134457482
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 154948653
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothian-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 148927954
methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 134457599
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 155065885
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457269
(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457334
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948654
(5R)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 134457404
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylsulfonylpyrrolidin-3-yl)benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 154948578

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one (CID 134457730) is (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one?
The InChIKey is XMBHYIMACOXQKK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-21(14(2)31-25-13)15-7-8-19-18(11-15)24-22(17-5-4-6-20(28)23-17)27(19)16-9-10-26(12-16)32(3,29)30/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t16-,17-/m1/s1.
What are the key properties of (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one?
(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one has a molecular weight of 457.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 134457730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).