6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one

C25H29N5O5S — CID 138733247

IUPAC6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4nccnc4N(C)C)ccc32)ccc1OC
InChIInChI=1S/C25H29N5O5S/c1-6-35-22-14-16(8-10-21(22)34-4)20(15-36(5,32)33)30-19-9-7-17(13-18(19)28-25(30)31)23-24(29(2)3)27-12-11-26-23/h7-14,20H,6,15H2,1-5H3,(H,28,31)/t20-/m1/s1
InChIKeyKBMRREORODETKQ-HXUWFJFHSA-N
MW511.60 g/mol
LogP2.89
Rot. Bonds9

About 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one

6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one (PubChem CID 138733247) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
PubChem CID138733247
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4nccnc4N(C)C)ccc32)ccc1OC
InChIInChI=1S/C25H29N5O5S/c1-6-35-22-14-16(8-10-21(22)34-4)20(15-36(5,32)33)30-19-9-7-17(13-18(19)28-25(30)31)23-24(29(2)3)27-12-11-26-23/h7-14,20H,6,15H2,1-5H3,(H,28,31)/t20-/m1/s1
InChIKeyKBMRREORODETKQ-HXUWFJFHSA-N
XLogP2.89
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
CID 138734032
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
CID 139306067
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
7-chloro-3-[2-[2-[4-[1-[5-(3-cyclopropylpyrazin-2-yl)-2-oxo-3H-benzimidazol-1-yl]-2-methylsulfonylethyl]-2-ethoxyphenoxy]ethylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1H-benzimidazol-2-one
CID 139305751
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[(1R)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1H-benzimidazol-2-one;3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethoxyphenyl)-1H-benzimidazol-2-one;3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1H-benzimidazol-2-one;3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one;3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-methylpyrazin-2-yl)-1H-benzimidazol-2-one;3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(4-methylpyridazin-3-yl)-1H-benzimidazol-2-one
CID 159518726
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710242
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten
CID 159257081
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one (CID 138733247) is 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4nccnc4N(C)C)ccc32)ccc1OC.
What is the InChIKey of 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The InChIKey is KBMRREORODETKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-6-35-22-14-16(8-10-21(22)34-4)20(15-36(5,32)33)30-19-9-7-17(13-18(19)28-25(30)31)23-24(29(2)3)27-12-11-26-23/h7-14,20H,6,15H2,1-5H3,(H,28,31)/t20-/m1/s1.
What are the key properties of 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one has a molecular weight of 511.60 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138733247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).