N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide

C24H22N4O7S — CID 56663185

IUPACN-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide
SMILESCOc1ccnc(CS(=O)c2nc3cc(Oc4ccc5c(c4)OCO5)c(NC(C)=O)cc3[nH]2)c1OC
InChIInChI=1S/C24H22N4O7S/c1-13(29)26-17-9-15-16(10-21(17)35-14-4-5-19-22(8-14)34-12-33-19)28-24(27-15)36(30)11-18-23(32-3)20(31-2)6-7-25-18/h4-10H,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYHJVYVNZPRWQJO-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.76
Rot. Bonds8

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

N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide (PubChem CID 56663185) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide
PubChem CID56663185
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC NameN-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide
SMILESCOc1ccnc(CS(=O)c2nc3cc(Oc4ccc5c(c4)OCO5)c(NC(C)=O)cc3[nH]2)c1OC
InChIInChI=1S/C24H22N4O7S/c1-13(29)26-17-9-15-16(10-21(17)35-14-4-5-19-22(8-14)34-12-33-19)28-24(27-15)36(30)11-18-23(32-3)20(31-2)6-7-25-18/h4-10H,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYHJVYVNZPRWQJO-UHFFFAOYSA-N
XLogP3.76
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide (CID 56663185) is N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide is COc1ccnc(CS(=O)c2nc3cc(Oc4ccc5c(c4)OCO5)c(NC(C)=O)cc3[nH]2)c1OC.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide?
The InChIKey is YHJVYVNZPRWQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-13(29)26-17-9-15-16(10-21(17)35-14-4-5-19-22(8-14)34-12-33-19)28-24(27-15)36(30)11-18-23(32-3)20(31-2)6-7-25-18/h4-10H,11-12H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide?
N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide has a molecular weight of 510.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-yloxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 56663185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).