1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C20H19N5O2S — CID 27055411

IUPAC1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H19N5O2S/c26-18(8-7-17-23-19(24-27-17)13-9-11-28-12-13)25-10-3-6-16(25)20-21-14-4-1-2-5-15(14)22-20/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,21,22)/t16-/m0/s1
InChIKeyRNHMAUPOWLPOGD-INIZCTEOSA-N
MW393.47 g/mol
LogP3.97
Rot. Bonds5

About 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 27055411) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID27055411
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H19N5O2S/c26-18(8-7-17-23-19(24-27-17)13-9-11-28-12-13)25-10-3-6-16(25)20-21-14-4-1-2-5-15(14)22-20/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,21,22)/t16-/m0/s1
InChIKeyRNHMAUPOWLPOGD-INIZCTEOSA-N
XLogP3.97
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 40820976
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 42473100
1-(2-methylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 24537574
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 25372558
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 51270059
3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 51949209
1-(3-hydroxypiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110882018
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
1-[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110219169
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 27055411) is 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccsc2)no1)N1CCC[C@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is RNHMAUPOWLPOGD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N5O2S/c26-18(8-7-17-23-19(24-27-17)13-9-11-28-12-13)25-10-3-6-16(25)20-21-14-4-1-2-5-15(14)22-20/h1-2,4-5,9,11-12,16H,3,6-8,10H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 393.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 27055411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).