1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide

C17H22N4O3S2 — CID 2997601

IUPAC1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H22N4O3S2/c1-4-5-8-21-16-7-6-13(26(18,22)23)9-15(16)19-17(21)25-10-14-11(2)20-24-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,18,22,23)
InChIKeyYQIVKOGUTLMJSO-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.38
Rot. Bonds7

About 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide

1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 2997601) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID2997601
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H22N4O3S2/c1-4-5-8-21-16-7-6-13(26(18,22)23)9-15(16)19-17(21)25-10-14-11(2)20-24-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,18,22,23)
InChIKeyYQIVKOGUTLMJSO-UHFFFAOYSA-N
XLogP3.38
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 2997601) is 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide is CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is YQIVKOGUTLMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-5-8-21-16-7-6-13(26(18,22)23)9-15(16)19-17(21)25-10-14-11(2)20-24-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,18,22,23).
What are the key properties of 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 394.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 2997601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).