4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C20H23N3O2S — CID 15598751

IUPAC4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCc1cnc(CS(=O)c2nc3c(OCC4CC4)cccc3[nH]2)c(C)c1C
InChIInChI=1S/C20H23N3O2S/c1-12-9-21-17(14(3)13(12)2)11-26(24)20-22-16-5-4-6-18(19(16)23-20)25-10-15-7-8-15/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeySCGDRLVWQXDKBK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.98
Rot. Bonds6

About 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 15598751) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID15598751
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCc1cnc(CS(=O)c2nc3c(OCC4CC4)cccc3[nH]2)c(C)c1C
InChIInChI=1S/C20H23N3O2S/c1-12-9-21-17(14(3)13(12)2)11-26(24)20-22-16-5-4-6-18(19(16)23-20)25-10-15-7-8-15/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeySCGDRLVWQXDKBK-UHFFFAOYSA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 15598751) is 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is Cc1cnc(CS(=O)c2nc3c(OCC4CC4)cccc3[nH]2)c(C)c1C.
What is the InChIKey of 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is SCGDRLVWQXDKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12-9-21-17(14(3)13(12)2)11-26(24)20-22-16-5-4-6-18(19(16)23-20)25-10-15-7-8-15/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 369.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-2-[(3,4,5-trimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 15598751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).