N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide

C23H20N4O2S2 — CID 21156827

IUPACN-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide
SMILESO=C(NC(c1cccs1)C(C(=O)NCc1ccccc1)c1cccs1)c1cnccn1
InChIInChI=1S/C23H20N4O2S2/c28-22(17-15-24-10-11-25-17)27-21(19-9-5-13-31-19)20(18-8-4-12-30-18)23(29)26-14-16-6-2-1-3-7-16/h1-13,15,20-21H,14H2,(H,26,29)(H,27,28)
InChIKeyYALZIILHFFKEGS-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.17
Rot. Bonds8

About N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide

N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide (PubChem CID 21156827) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide
PubChem CID21156827
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC NameN-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide
SMILESO=C(NC(c1cccs1)C(C(=O)NCc1ccccc1)c1cccs1)c1cnccn1
InChIInChI=1S/C23H20N4O2S2/c28-22(17-15-24-10-11-25-17)27-21(19-9-5-13-31-19)20(18-8-4-12-30-18)23(29)26-14-16-6-2-1-3-7-16/h1-13,15,20-21H,14H2,(H,26,29)(H,27,28)
InChIKeyYALZIILHFFKEGS-UHFFFAOYSA-N
XLogP4.17
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrazine-2-carboxamide
CID 95967203
N-(2-methyl-1-phenylpropyl)pyrazine-2-carboxamide
CID 16564375
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3188503
N-[3-(benzylamino)-1-(furan-2-yl)-3-oxo-2-pyridin-3-ylpropyl]pyridine-2-carboxamide
CID 22298699
N-[(1R)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 51685902
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724624
N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylpyridine-2-carboxamide
CID 51687295
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
N-(2-hydroxy-3-phenylpropyl)pyrazine-2-carboxamide
CID 90534299
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazine-2-carboxamide
CID 17164693
N-[2-(pyridin-4-ylmethylcarbamoyl)thiophen-3-yl]pyrazine-2-carboxamide
CID 53335949

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide (CID 21156827) is N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide is O=C(NC(c1cccs1)C(C(=O)NCc1ccccc1)c1cccs1)c1cnccn1.
What is the InChIKey of N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide?
The InChIKey is YALZIILHFFKEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c28-22(17-15-24-10-11-25-17)27-21(19-9-5-13-31-19)20(18-8-4-12-30-18)23(29)26-14-16-6-2-1-3-7-16/h1-13,15,20-21H,14H2,(H,26,29)(H,27,28).
What are the key properties of N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide?
N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-3-oxo-1,2-dithiophen-2-ylpropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 21156827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).