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2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide

C27H24F2N6O4S2 — CID 175568421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
SMILESCNS(=O)(=O)c1cnc(-n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C27H24F2N6O4S2/c1-14-25(15(2)39-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-24(40-27)41(37,38)30-3)22-5-4-6-23(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3
InChIKeyJZLFGOHAHZMQMT-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.20
Rot. Bonds6

About 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide

2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 175568421) has the molecular formula C27H24F2N6O4S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
PubChem CID175568421
Molecular FormulaC27H24F2N6O4S2
Molecular Weight598.66 g/mol
Exact Mass598.13
IUPAC Name2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
SMILESCNS(=O)(=O)c1cnc(-n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
InChIInChI=1S/C27H24F2N6O4S2/c1-14-25(15(2)39-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-24(40-27)41(37,38)30-3)22-5-4-6-23(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3
InChIKeyJZLFGOHAHZMQMT-UHFFFAOYSA-N
XLogP5.20
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide (CID 175568421) is 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide is CNS(=O)(=O)c1cnc(-n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1.
What is the InChIKey of 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is JZLFGOHAHZMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4S2/c1-14-25(15(2)39-33-14)16-7-10-21-20(11-16)32-26(35(21)27-31-13-24(40-27)41(37,38)30-3)22-5-4-6-23(36)34(22)17-8-9-18(28)19(29)12-17/h7-13,22,30H,4-6H2,1-3H3.
What are the key properties of 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 598.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 175568421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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