1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

C21H23N5O3S2 — CID 41082483

IUPAC1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N5O3S2/c1-3-4-12-26-18-11-10-16(31(22,27)28)13-17(18)23-21(26)30-14(2)19-24-25-20(29-19)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H2,22,27,28)/t14-/m1/s1
InChIKeySWFSJEPKNIWZDW-CQSZACIVSA-N
MW457.58 g/mol
LogP4.39
Rot. Bonds8

About 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 41082483) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID41082483
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N5O3S2/c1-3-4-12-26-18-11-10-16(31(22,27)28)13-17(18)23-21(26)30-14(2)19-24-25-20(29-19)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H2,22,27,28)/t14-/m1/s1
InChIKeySWFSJEPKNIWZDW-CQSZACIVSA-N
XLogP4.39
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (CID 41082483) is 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is SWFSJEPKNIWZDW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-3-4-12-26-18-11-10-16(31(22,27)28)13-17(18)23-21(26)30-14(2)19-24-25-20(29-19)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H2,22,27,28)/t14-/m1/s1.
What are the key properties of 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 41082483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).