(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one

C23H23Cl2N3OS — CID 91393990

IUPAC(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
SMILESC[C@H]1CN(Cc2ccc3c(Cl)ccnc3c2)C(=O)[C@H](C)N1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H23Cl2N3OS/c1-15-13-27(14-17-5-7-19-20(24)9-10-26-21(19)12-17)23(29)16(2)28(15)11-3-4-18-6-8-22(25)30-18/h3-10,12,15-16H,11,13-14H2,1-2H3/t15-,16-/m0/s1
InChIKeySLBKBQABFXWOQR-HOTGVXAUSA-N
MW460.43 g/mol
LogP5.74
Rot. Bonds5

About (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one

(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one (PubChem CID 91393990) has the molecular formula C23H23Cl2N3OS and a molecular weight of 460.43 g/mol. Its IUPAC name is (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
PubChem CID91393990
Molecular FormulaC23H23Cl2N3OS
Molecular Weight460.43 g/mol
Exact Mass459.09
IUPAC Name(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
SMILESC[C@H]1CN(Cc2ccc3c(Cl)ccnc3c2)C(=O)[C@H](C)N1CC=Cc1ccc(Cl)s1
InChIInChI=1S/C23H23Cl2N3OS/c1-15-13-27(14-17-5-7-19-20(24)9-10-26-21(19)12-17)23(29)16(2)28(15)11-3-4-18-6-8-22(25)30-18/h3-10,12,15-16H,11,13-14H2,1-2H3/t15-,16-/m0/s1
InChIKeySLBKBQABFXWOQR-HOTGVXAUSA-N
XLogP5.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one?
The IUPAC name of (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one (CID 91393990) is (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one.
What is the SMILES notation for (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one?
The canonical SMILES for (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one is C[C@H]1CN(Cc2ccc3c(Cl)ccnc3c2)C(=O)[C@H](C)N1CC=Cc1ccc(Cl)s1.
What is the InChIKey of (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one?
The InChIKey is SLBKBQABFXWOQR-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23Cl2N3OS/c1-15-13-27(14-17-5-7-19-20(24)9-10-26-21(19)12-17)23(29)16(2)28(15)11-3-4-18-6-8-22(25)30-18/h3-10,12,15-16H,11,13-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one?
(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one has a molecular weight of 460.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one is sourced from PubChem (CID 91393990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).