[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate

C22H23N5O4S — CID 163457755

IUPAC[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC(=O)CCC4=NCN=C4)c3C)[nH]c2c1
InChIInChI=1S/C22H23N5O4S/c1-13-9-24-19(14(2)21(13)31-20(28)7-4-15-10-23-12-25-15)11-32(29)22-26-17-6-5-16(30-3)8-18(17)27-22/h5-6,8-10H,4,7,11-12H2,1-3H3,(H,26,27)
InChIKeyBLXNBLQHRXDTCP-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.06
Rot. Bonds8

About [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate

[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate (PubChem CID 163457755) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate
PubChem CID163457755
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC(=O)CCC4=NCN=C4)c3C)[nH]c2c1
InChIInChI=1S/C22H23N5O4S/c1-13-9-24-19(14(2)21(13)31-20(28)7-4-15-10-23-12-25-15)11-32(29)22-26-17-6-5-16(30-3)8-18(17)27-22/h5-6,8-10H,4,7,11-12H2,1-3H3,(H,26,27)
InChIKeyBLXNBLQHRXDTCP-UHFFFAOYSA-N
XLogP3.06
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
methyl 4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylate
CID 71751330
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 2-ethylbutanoate
CID 134349148
sodium;2-[(S)-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole;hydride
CID 173091573

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate?
The IUPAC name of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate (CID 163457755) is [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate.
What is the SMILES notation for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate?
The canonical SMILES for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC(=O)CCC4=NCN=C4)c3C)[nH]c2c1.
What is the InChIKey of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate?
The InChIKey is BLXNBLQHRXDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13-9-24-19(14(2)21(13)31-20(28)7-4-15-10-23-12-25-15)11-32(29)22-26-17-6-5-16(30-3)8-18(17)27-22/h5-6,8-10H,4,7,11-12H2,1-3H3,(H,26,27).
What are the key properties of [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate?
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate has a molecular weight of 453.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-4-pyridinyl] 3-(2H-imidazol-4-yl)propanoate is sourced from PubChem (CID 163457755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).