7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline

C25H29N5O3S — CID 155312435

IUPAC7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline
SMILESCOCCN1CCCN(S(=O)(=O)c2ccc3nc(-c4cc5ncccc5cc4C)[nH]c3c2)CC1
InChIInChI=1S/C25H29N5O3S/c1-18-15-19-5-3-8-26-23(19)17-21(18)25-27-22-7-6-20(16-24(22)28-25)34(31,32)30-10-4-9-29(11-12-30)13-14-33-2/h3,5-8,15-17H,4,9-14H2,1-2H3,(H,27,28)
InChIKeySEQXATLQKMGUJN-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.43
Rot. Bonds6

About 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline

7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline (PubChem CID 155312435) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline.

Molecular Properties

Compound Name7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline
PubChem CID155312435
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline
SMILESCOCCN1CCCN(S(=O)(=O)c2ccc3nc(-c4cc5ncccc5cc4C)[nH]c3c2)CC1
InChIInChI=1S/C25H29N5O3S/c1-18-15-19-5-3-8-26-23(19)17-21(18)25-27-22-7-6-20(16-24(22)28-25)34(31,32)30-10-4-9-29(11-12-30)13-14-33-2/h3,5-8,15-17H,4,9-14H2,1-2H3,(H,27,28)
InChIKeySEQXATLQKMGUJN-UHFFFAOYSA-N
XLogP3.43
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline?
The IUPAC name of 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline (CID 155312435) is 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline.
What is the SMILES notation for 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline?
The canonical SMILES for 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline is COCCN1CCCN(S(=O)(=O)c2ccc3nc(-c4cc5ncccc5cc4C)[nH]c3c2)CC1.
What is the InChIKey of 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline?
The InChIKey is SEQXATLQKMGUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-15-19-5-3-8-26-23(19)17-21(18)25-27-22-7-6-20(16-24(22)28-25)34(31,32)30-10-4-9-29(11-12-30)13-14-33-2/h3,5-8,15-17H,4,9-14H2,1-2H3,(H,27,28).
What are the key properties of 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline?
7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline has a molecular weight of 479.61 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline is sourced from PubChem (CID 155312435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).