2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol

C22H25N5O2S — CID 87870025

IUPAC2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol
SMILESCN(C)CCCOc1ccc(-c2nnc(C(S)Cc3nc4ccccc4[nH]3)o2)cc1
InChIInChI=1S/C22H25N5O2S/c1-27(2)12-5-13-28-16-10-8-15(9-11-16)21-25-26-22(29-21)19(30)14-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-11,19,30H,5,12-14H2,1-2H3,(H,23,24)
InChIKeyRLXDDLBCTTVCDV-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.16
Rot. Bonds9

About 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol

2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol (PubChem CID 87870025) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol
PubChem CID87870025
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol
SMILESCN(C)CCCOc1ccc(-c2nnc(C(S)Cc3nc4ccccc4[nH]3)o2)cc1
InChIInChI=1S/C22H25N5O2S/c1-27(2)12-5-13-28-16-10-8-15(9-11-16)21-25-26-22(29-21)19(30)14-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-11,19,30H,5,12-14H2,1-2H3,(H,23,24)
InChIKeyRLXDDLBCTTVCDV-UHFFFAOYSA-N
XLogP4.16
TPSA80.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol (CID 87870025) is 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol is CN(C)CCCOc1ccc(-c2nnc(C(S)Cc3nc4ccccc4[nH]3)o2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol?
The InChIKey is RLXDDLBCTTVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-27(2)12-5-13-28-16-10-8-15(9-11-16)21-25-26-22(29-21)19(30)14-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-11,19,30H,5,12-14H2,1-2H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol?
2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol has a molecular weight of 423.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]ethanethiol is sourced from PubChem (CID 87870025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).