molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C40H47N11O2S — CID 156745316

IUPACmolecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.O=C(NCCn1cccn1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.[H][H].[H][H]
InChIInChI=1S/C20H22N6O.C20H21N5OS.2H2/c27-20(21-10-14-26-13-4-9-22-26)17-6-3-5-16(15-17)18-7-8-19(24-23-18)25-11-1-2-12-25;26-20(22-9-8-19-21-10-13-27-19)16-5-3-4-15(14-16)17-6-7-18(24-23-17)25-11-1-2-12-25;;/h3-9,13,15H,1-2,10-12,14H2,(H,21,27);3-7,10,13-14H,1-2,8-9,11-12H2,(H,22,26);2*1H
InChIKeyMIPUSRKCSIJZLZ-UHFFFAOYSA-N
MW745.96 g/mol
LogP6.04
Rot. Bonds12

About molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 156745316) has the molecular formula C40H47N11O2S and a molecular weight of 745.96 g/mol. Its IUPAC name is molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Namemolecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID156745316
Molecular FormulaC40H47N11O2S
Molecular Weight745.96 g/mol
Exact Mass745.36
IUPAC Namemolecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.O=C(NCCn1cccn1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.[H][H].[H][H]
InChIInChI=1S/C20H22N6O.C20H21N5OS.2H2/c27-20(21-10-14-26-13-4-9-22-26)17-6-3-5-16(15-17)18-7-8-19(24-23-18)25-11-1-2-12-25;26-20(22-9-8-19-21-10-13-27-19)16-5-3-4-15(14-16)17-6-7-18(24-23-17)25-11-1-2-12-25;;/h3-9,13,15H,1-2,10-12,14H2,(H,21,27);3-7,10,13-14H,1-2,8-9,11-12H2,(H,22,26);2*1H
InChIKeyMIPUSRKCSIJZLZ-UHFFFAOYSA-N
XLogP6.04
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 46375075
N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-yl-1,2-dihydropyridazin-3-yl)benzamide
CID 156745309
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
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N-[2-(cyclohexen-1-yl)ethyl]-3-(6-morpholin-4-ylpyridazin-3-yl)benzamide
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3-(6-morpholin-4-ylpyridazin-3-yl)-N-pentylbenzamide
CID 50816215
N-propyl-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53035071
3-(6-morpholin-4-ylpyridazin-3-yl)-N-(3-phenylpropyl)benzamide
CID 50816070
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
4-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357165
3-(aminomethyl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 54951124
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
N-butyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53009839

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 156745316) is molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.O=C(NCCn1cccn1)c1cccc(-c2ccc(N3CCCC3)nn2)c1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is MIPUSRKCSIJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.C20H21N5OS.2H2/c27-20(21-10-14-26-13-4-9-22-26)17-6-3-5-16(15-17)18-7-8-19(24-23-18)25-11-1-2-12-25;26-20(22-9-8-19-21-10-13-27-19)16-5-3-4-15(14-16)17-6-7-18(24-23-17)25-11-1-2-12-25;;/h3-9,13,15H,1-2,10-12,14H2,(H,21,27);3-7,10,13-14H,1-2,8-9,11-12H2,(H,22,26);2*1H.
What are the key properties of molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 745.96 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-(2-pyrazol-1-ylethyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide;3-(6-pyrrolidin-1-ylpyridazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 156745316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).