4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C25H25ClN4O2S — CID 67014186

IUPAC4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1CN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C25H25ClN4O2S/c1-32-16-21-14-29(12-17-2-4-18(5-3-17)23-6-7-24(26)33-23)15-25(31)30(21)13-20-10-19-11-27-9-8-22(19)28-20/h2-11,21,28H,12-16H2,1H3
InChIKeyAVXIZTSASMZONB-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.80
Rot. Bonds7

About 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 67014186) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID67014186
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1CN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C25H25ClN4O2S/c1-32-16-21-14-29(12-17-2-4-18(5-3-17)23-6-7-24(26)33-23)15-25(31)30(21)13-20-10-19-11-27-9-8-22(19)28-20/h2-11,21,28H,12-16H2,1H3
InChIKeyAVXIZTSASMZONB-UHFFFAOYSA-N
XLogP4.80
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 67014186) is 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is COCC1CN(Cc2ccc(-c3ccc(Cl)s3)cc2)CC(=O)N1Cc1cc2cnccc2[nH]1.
What is the InChIKey of 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is AVXIZTSASMZONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-32-16-21-14-29(12-17-2-4-18(5-3-17)23-6-7-24(26)33-23)15-25(31)30(21)13-20-10-19-11-27-9-8-22(19)28-20/h2-11,21,28H,12-16H2,1H3.
What are the key properties of 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 481.02 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 67014186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).