N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide

C29H33N5O5S — CID 56680196

IUPACN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC
InChIInChI=1S/C29H33N5O5S/c1-37-26-11-12-30-24(28(26)38-2)19-40(36)29-32-21-15-23(25(16-22(21)33-29)34-13-7-4-8-14-34)31-27(35)18-39-17-20-9-5-3-6-10-20/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyMBMALUWNGXJHIS-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.43
Rot. Bonds11

About N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide

N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide (PubChem CID 56680196) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide
PubChem CID56680196
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC NameN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC
InChIInChI=1S/C29H33N5O5S/c1-37-26-11-12-30-24(28(26)38-2)19-40(36)29-32-21-15-23(25(16-22(21)33-29)34-13-7-4-8-14-34)31-27(35)18-39-17-20-9-5-3-6-10-20/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyMBMALUWNGXJHIS-UHFFFAOYSA-N
XLogP4.43
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide
CID 56663103
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-5-pyrrolidin-1-yl-1H-benzimidazole
CID 18792771
6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 57227839
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 54231331
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 54456927
6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
CID 18792748
N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide
CID 56663185
tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
CID 18792728
N-(5-chloro-2-piperidin-1-ylphenyl)-2-phenylmethoxyacetamide
CID 55360085
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
ethyl 4-[6-(cyclopropanecarbonylamino)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
CID 56666566
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide (CID 56680196) is N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide is COc1ccnc(CS(=O)c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC.
What is the InChIKey of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide?
The InChIKey is MBMALUWNGXJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-37-26-11-12-30-24(28(26)38-2)19-40(36)29-32-21-15-23(25(16-22(21)33-29)34-13-7-4-8-14-34)31-27(35)18-39-17-20-9-5-3-6-10-20/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide?
N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide has a molecular weight of 563.68 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 56680196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).