(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

C50H56Cl2N10O8S2 — CID 160726162

IUPAC(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
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H29Cl2N5O4S.C22H27N5O4S/c1-16-27(17(2)39-32-16)18-7-10-24-23(13-18)31-28(35(24)20-11-12-33(15-20)40(3,37)38)25-5-4-6-26(36)34(25)19-8-9-21(29)22(30)14-19;1-13-21(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/h7-10,13-14,20,25H,4-6,11-12,15H2,1-3H3;7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t20-,25+;16-,17+/m11/s1
InChIKeyRTSVAIIJXJGHMS-LECOTNNBSA-N
MW1060.10 g/mol
LogP8.94
Rot. Bonds9

About (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

(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 (PubChem CID 160726162) has the molecular formula C50H56Cl2N10O8S2 and a molecular weight of 1060.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160726162
Molecular FormulaC50H56Cl2N10O8S2
Molecular Weight1060.10 g/mol
Exact Mass1058.31
IUPAC Name(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
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H29Cl2N5O4S.C22H27N5O4S/c1-16-27(17(2)39-32-16)18-7-10-24-23(13-18)31-28(35(24)20-11-12-33(15-20)40(3,37)38)25-5-4-6-26(36)34(25)19-8-9-21(29)22(30)14-19;1-13-21(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/h7-10,13-14,20,25H,4-6,11-12,15H2,1-3H3;7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t20-,25+;16-,17+/m11/s1
InChIKeyRTSVAIIJXJGHMS-LECOTNNBSA-N
XLogP8.94
TPSA211.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.10
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
CID 134457535
(6S)-1-(3-chloro-4-methylphenyl)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 159799308
1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 175756008
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343
(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
(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 159759849
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 134457482
3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile
CID 134457305
[(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate
CID 161286642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (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?
The InChIKey is RTSVAIIJXJGHMS-LECOTNNBSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S.C22H27N5O4S/c1-16-27(17(2)39-32-16)18-7-10-24-23(13-18)31-28(35(24)20-11-12-33(15-20)40(3,37)38)25-5-4-6-26(36)34(25)19-8-9-21(29)22(30)14-19;1-13-21(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/h7-10,13-14,20,25H,4-6,11-12,15H2,1-3H3;7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H,23,28)/t20-,25+;16-,17+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1060.10 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160726162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).