N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

C20H29N5O3S2 — CID 35169814

IUPACN,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCc1noc([C@@H](C)Sc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)n1
InChIInChI=1S/C20H29N5O3S2/c1-6-10-18-22-19(28-23-18)14(5)29-20-21-16-13-15(11-12-17(16)25(20)9-4)30(26,27)24(7-2)8-3/h11-14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyWATLRFUHDSPFAF-CQSZACIVSA-N
MW451.62 g/mol
LogP4.28
Rot. Bonds10

About N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 35169814) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID35169814
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC NameN,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCc1noc([C@@H](C)Sc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)n1
InChIInChI=1S/C20H29N5O3S2/c1-6-10-18-22-19(28-23-18)14(5)29-20-21-16-13-15(11-12-17(16)25(20)9-4)30(26,27)24(7-2)8-3/h11-14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyWATLRFUHDSPFAF-CQSZACIVSA-N
XLogP4.28
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 4816615
(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
CID 30442154
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
6-bromo-3-(2-methylpropyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567485
N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122

Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (CID 35169814) is N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is CCCc1noc([C@@H](C)Sc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)n1.
What is the InChIKey of N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is WATLRFUHDSPFAF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-6-10-18-22-19(28-23-18)14(5)29-20-21-16-13-15(11-12-17(16)25(20)9-4)30(26,27)24(7-2)8-3/h11-14H,6-10H2,1-5H3/t14-/m1/s1.
What are the key properties of N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 451.62 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 35169814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).