4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline

C27H27N3OS — CID 44529290

IUPAC4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline
SMILESC[C@@H]1CN(c2ccnc3ccc(Sc4ccc(Oc5ccccc5)cc4)cc23)C[C@H](C)N1
InChIInChI=1S/C27H27N3OS/c1-19-17-30(18-20(2)29-19)27-14-15-28-26-13-12-24(16-25(26)27)32-23-10-8-22(9-11-23)31-21-6-4-3-5-7-21/h3-16,19-20,29H,17-18H2,1-2H3/t19-,20+
InChIKeyPWOXOZQCXYPBMY-BGYRXZFFSA-N
MW441.60 g/mol
LogP6.36
Rot. Bonds5

About 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline (PubChem CID 44529290) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline
PubChem CID44529290
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline
SMILESC[C@@H]1CN(c2ccnc3ccc(Sc4ccc(Oc5ccccc5)cc4)cc23)C[C@H](C)N1
InChIInChI=1S/C27H27N3OS/c1-19-17-30(18-20(2)29-19)27-14-15-28-26-13-12-24(16-25(26)27)32-23-10-8-22(9-11-23)31-21-6-4-3-5-7-21/h3-16,19-20,29H,17-18H2,1-2H3/t19-,20+
InChIKeyPWOXOZQCXYPBMY-BGYRXZFFSA-N
XLogP6.36
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline (CID 44529290) is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline is C[C@@H]1CN(c2ccnc3ccc(Sc4ccc(Oc5ccccc5)cc4)cc23)C[C@H](C)N1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline?
The InChIKey is PWOXOZQCXYPBMY-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-19-17-30(18-20(2)29-19)27-14-15-28-26-13-12-24(16-25(26)27)32-23-10-8-22(9-11-23)31-21-6-4-3-5-7-21/h3-16,19-20,29H,17-18H2,1-2H3/t19-,20+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline?
4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline has a molecular weight of 441.60 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(4-phenoxyphenyl)sulfanylquinoline is sourced from PubChem (CID 44529290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).