5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

C20H16ClFN4O2S — CID 46410720

IUPAC5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C20H16ClFN4O2S/c21-16-13-4-3-12(22)9-15(13)29-17(16)19(27)25-5-7-26(8-6-25)20-14(10-23)24-18(28-20)11-1-2-11/h3-4,9,11H,1-2,5-8H2
InChIKeyZJELUAXLRLISLQ-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.39
Rot. Bonds3

About 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (PubChem CID 46410720) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
PubChem CID46410720
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1
InChIInChI=1S/C20H16ClFN4O2S/c21-16-13-4-3-12(22)9-15(13)29-17(16)19(27)25-5-7-26(8-6-25)20-14(10-23)24-18(28-20)11-1-2-11/h3-4,9,11H,1-2,5-8H2
InChIKeyZJELUAXLRLISLQ-UHFFFAOYSA-N
XLogP4.39
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (CID 46410720) is 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1.
What is the InChIKey of 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The InChIKey is ZJELUAXLRLISLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c21-16-13-4-3-12(22)9-15(13)29-17(16)19(27)25-5-7-26(8-6-25)20-14(10-23)24-18(28-20)11-1-2-11/h3-4,9,11H,1-2,5-8H2.
What are the key properties of 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile has a molecular weight of 430.89 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46410720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).