(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one

C25H26ClN3O5S — CID 54492656

IUPAC(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C25H26ClN3O5S/c1-32-14-21-25(31)28(9-10-29(21)24(30)15-34-20-11-22(26)35-16-20)13-17-3-5-18(6-4-17)19-7-8-23(33-2)27-12-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3/t21-/m0/s1
InChIKeyXWVIEMGPBIPVCN-NRFANRHFSA-N
MW516.02 g/mol
LogP3.74
Rot. Bonds9

About (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one

(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (PubChem CID 54492656) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
PubChem CID54492656
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
SMILESCOC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C25H26ClN3O5S/c1-32-14-21-25(31)28(9-10-29(21)24(30)15-34-20-11-22(26)35-16-20)13-17-3-5-18(6-4-17)19-7-8-23(33-2)27-12-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3/t21-/m0/s1
InChIKeyXWVIEMGPBIPVCN-NRFANRHFSA-N
XLogP3.74
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (CID 54492656) is (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is COC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)COc1csc(Cl)c1.
What is the InChIKey of (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The InChIKey is XWVIEMGPBIPVCN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-32-14-21-25(31)28(9-10-29(21)24(30)15-34-20-11-22(26)35-16-20)13-17-3-5-18(6-4-17)19-7-8-23(33-2)27-12-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
(3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one has a molecular weight of 516.02 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 54492656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).