N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C28H29N5O5S — CID 46000595

IUPACN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(=O)c4cccs4)CC3)nn2)cc1OC
InChIInChI=1S/C28H29N5O5S/c1-36-23-9-7-20(17-24(23)37-2)22-8-10-26(30-29-22)31-11-13-32(14-12-31)27(34)19-33(18-21-5-3-15-38-21)28(35)25-6-4-16-39-25/h3-10,15-17H,11-14,18-19H2,1-2H3
InChIKeyIAASBBGWRGPCJX-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.81
Rot. Bonds9

About N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 46000595) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID46000595
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(=O)c4cccs4)CC3)nn2)cc1OC
InChIInChI=1S/C28H29N5O5S/c1-36-23-9-7-20(17-24(23)37-2)22-8-10-26(30-29-22)31-11-13-32(14-12-31)27(34)19-33(18-21-5-3-15-38-21)28(35)25-6-4-16-39-25/h3-10,15-17H,11-14,18-19H2,1-2H3
InChIKeyIAASBBGWRGPCJX-UHFFFAOYSA-N
XLogP3.81
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42832419
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
CID 46000590
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide
CID 46000601
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46001832
2,4-dichloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 46148673
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 46000685
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 46147144
N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 46001577
N-(furan-2-ylmethyl)-2-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 46147654
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 46001390
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylacetamide
CID 46000671
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methylbenzamide
CID 46000652

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 46000595) is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(=O)c4cccs4)CC3)nn2)cc1OC.
What is the InChIKey of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is IAASBBGWRGPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-36-23-9-7-20(17-24(23)37-2)22-8-10-26(30-29-22)31-11-13-32(14-12-31)27(34)19-33(18-21-5-3-15-38-21)28(35)25-6-4-16-39-25/h3-10,15-17H,11-14,18-19H2,1-2H3.
What are the key properties of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).