(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C22H23ClN4O3S2 — CID 71532225

IUPAC(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C22H23ClN4O3S2/c1-21(12-32(28,29)22(20(24)26-21)8-3-2-4-9-22)18-16(23)11-17(31-18)14-6-5-7-15(10-14)19-27-25-13-30-19/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H2,24,26)/t21-/m0/s1
InChIKeyFMPWXIMFOHUBCH-NRFANRHFSA-N
MW491.04 g/mol
LogP4.82
Rot. Bonds3

About (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 71532225) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID71532225
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C22H23ClN4O3S2/c1-21(12-32(28,29)22(20(24)26-21)8-3-2-4-9-22)18-16(23)11-17(31-18)14-6-5-7-15(10-14)19-27-25-13-30-19/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H2,24,26)/t21-/m0/s1
InChIKeyFMPWXIMFOHUBCH-NRFANRHFSA-N
XLogP4.82
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 71532225) is (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is FMPWXIMFOHUBCH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-21(12-32(28,29)22(20(24)26-21)8-3-2-4-9-22)18-16(23)11-17(31-18)14-6-5-7-15(10-14)19-27-25-13-30-19/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H2,24,26)/t21-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 491.04 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 71532225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).