N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide

C22H20N4O3S — CID 121033824

IUPACN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-16-9-7-15(8-10-16)17-11-12-20(27)26(25-17)14-13-23-21(28)22-24-18-5-3-4-6-19(18)30-22/h3-12H,2,13-14H2,1H3,(H,23,28)
InChIKeyNZJODKSNCQMFNN-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.35
Rot. Bonds7

About N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121033824) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID121033824
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-2-29-16-9-7-15(8-10-16)17-11-12-20(27)26(25-17)14-13-23-21(28)22-24-18-5-3-4-6-19(18)30-22/h3-12H,2,13-14H2,1H3,(H,23,28)
InChIKeyNZJODKSNCQMFNN-UHFFFAOYSA-N
XLogP3.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-fluorobenzamide
CID 41241135
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 41241252
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
5-chloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]thiophene-2-carboxamide
CID 121033838
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050519
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-iodobenzamide
CID 41241225
3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 41241203
2,4-dichloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 41241199
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2,4-difluorobenzamide
CID 41241218
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 121033720
2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 121033580
N-(3,3-diphenylpropyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050455

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide (CID 121033824) is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide is CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is NZJODKSNCQMFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-16-9-7-15(8-10-16)17-11-12-20(27)26(25-17)14-13-23-21(28)22-24-18-5-3-4-6-19(18)30-22/h3-12H,2,13-14H2,1H3,(H,23,28).
What are the key properties of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121033824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).