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

C25H26ClN3O5S — CID 67013739

IUPAC(6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
SMILESCOC[C@@H]1CN(C(=O)COc2ccc(Cl)s2)CC(=O)N1Cc1ccc(-c2ccc(OC)nc2)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-32-15-20-13-28(24(31)16-34-25-10-8-21(26)35-25)14-23(30)29(20)12-17-3-5-18(6-4-17)19-7-9-22(33-2)27-11-19/h3-11,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyKYSCQDJVEQDRIM-FQEVSTJZSA-N
MW516.02 g/mol
LogP3.74
Rot. Bonds9

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

(6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (PubChem CID 67013739) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
PubChem CID67013739
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name(6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one
SMILESCOC[C@@H]1CN(C(=O)COc2ccc(Cl)s2)CC(=O)N1Cc1ccc(-c2ccc(OC)nc2)cc1
InChIInChI=1S/C25H26ClN3O5S/c1-32-15-20-13-28(24(31)16-34-25-10-8-21(26)35-25)14-23(30)29(20)12-17-3-5-18(6-4-17)19-7-9-22(33-2)27-11-19/h3-11,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyKYSCQDJVEQDRIM-FQEVSTJZSA-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 (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one (CID 67013739) is (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is COC[C@@H]1CN(C(=O)COc2ccc(Cl)s2)CC(=O)N1Cc1ccc(-c2ccc(OC)nc2)cc1.
What is the InChIKey of (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
The InChIKey is KYSCQDJVEQDRIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-32-15-20-13-28(24(31)16-34-25-10-8-21(26)35-25)14-23(30)29(20)12-17-3-5-18(6-4-17)19-7-9-22(33-2)27-11-19/h3-11,20H,12-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(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 (6S)-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-(methoxymethyl)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 67013739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).