(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one

C25H26ClN3O2S — CID 54550262

IUPAC(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(CC=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1
InChIInChI=1S/C25H26ClN3O2S/c1-18-25(30)29(15-14-28(18)13-3-4-22-10-11-23(26)32-22)17-19-5-7-20(8-6-19)21-9-12-24(31-2)27-16-21/h3-12,16,18H,13-15,17H2,1-2H3/t18-/m0/s1
InChIKeyZJJUWNMIIQXGHW-SFHVURJKSA-N
MW468.02 g/mol
LogP5.22
Rot. Bonds7

About (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one

(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one (PubChem CID 54550262) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
PubChem CID54550262
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(CC=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1
InChIInChI=1S/C25H26ClN3O2S/c1-18-25(30)29(15-14-28(18)13-3-4-22-10-11-23(26)32-22)17-19-5-7-20(8-6-19)21-9-12-24(31-2)27-16-21/h3-12,16,18H,13-15,17H2,1-2H3/t18-/m0/s1
InChIKeyZJJUWNMIIQXGHW-SFHVURJKSA-N
XLogP5.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one (CID 54550262) is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one is COc1ccc(-c2ccc(CN3CCN(CC=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1.
What is the InChIKey of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The InChIKey is ZJJUWNMIIQXGHW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-18-25(30)29(15-14-28(18)13-3-4-22-10-11-23(26)32-22)17-19-5-7-20(8-6-19)21-9-12-24(31-2)27-16-21/h3-12,16,18H,13-15,17H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one has a molecular weight of 468.02 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54550262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).