(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C21H17ClFN3O2S2 — CID 40789838

IUPAC(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2S2/c1-11(13-7-9-14(23)10-8-13)24-19(27)12(2)29-21-26-25-20(28-21)18-17(22)15-5-3-4-6-16(15)30-18/h3-12H,1-2H3,(H,24,27)/t11-,12-/m0/s1
InChIKeyLUPJSFBYCRJDKC-RYUDHWBXSA-N
MW461.97 g/mol
LogP6.10
Rot. Bonds6

About (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 40789838) has the molecular formula C21H17ClFN3O2S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID40789838
Molecular FormulaC21H17ClFN3O2S2
Molecular Weight461.97 g/mol
Exact Mass461.04
IUPAC Name(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2S2/c1-11(13-7-9-14(23)10-8-13)24-19(27)12(2)29-21-26-25-20(28-21)18-17(22)15-5-3-4-6-16(15)30-18/h3-12H,1-2H3,(H,24,27)/t11-,12-/m0/s1
InChIKeyLUPJSFBYCRJDKC-RYUDHWBXSA-N
XLogP6.10
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7875883
(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2403822
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7661265
N-[1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78765310
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112787259
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7374190
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7801797
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826592
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7805609
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16541813
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 40789838) is (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is LUPJSFBYCRJDKC-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S2/c1-11(13-7-9-14(23)10-8-13)24-19(27)12(2)29-21-26-25-20(28-21)18-17(22)15-5-3-4-6-16(15)30-18/h3-12H,1-2H3,(H,24,27)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 461.97 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 40789838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).