1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone

C18H24N4OS — CID 90648113

IUPAC1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H24N4OS/c23-17(13-24-10-9-21-7-3-4-8-21)22-11-14(12-22)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-6,14H,3-4,7-13H2,(H,19,20)
InChIKeyQVMYXGMSEMNXHW-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.32
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone

1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone (PubChem CID 90648113) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
PubChem CID90648113
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C18H24N4OS/c23-17(13-24-10-9-21-7-3-4-8-21)22-11-14(12-22)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-6,14H,3-4,7-13H2,(H,19,20)
InChIKeyQVMYXGMSEMNXHW-UHFFFAOYSA-N
XLogP2.32
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499
1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90505651
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 86286656
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
N-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 166217161
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 56785945

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone (CID 90648113) is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone is O=C(CSCCN1CCCC1)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
The InChIKey is QVMYXGMSEMNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-17(13-24-10-9-21-7-3-4-8-21)22-11-14(12-22)18-19-15-5-1-2-6-16(15)20-18/h1-2,5-6,14H,3-4,7-13H2,(H,19,20).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone?
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone is sourced from PubChem (CID 90648113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).