2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide

C21H22ClN5O2S — CID 46215292

IUPAC2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3cccs3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5O2S/c22-17-14-15(25-21-24-6-5-18(26-21)19-2-1-13-30-19)3-4-16(17)20(28)23-7-8-27-9-11-29-12-10-27/h1-6,13-14H,7-12H2,(H,23,28)(H,24,25,26)
InChIKeyRPBZPGHNURIFMR-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.66
Rot. Bonds7

About 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide

2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 46215292) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
PubChem CID46215292
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3cccs3)n2)cc1Cl
InChIInChI=1S/C21H22ClN5O2S/c22-17-14-15(25-21-24-6-5-18(26-21)19-2-1-13-30-19)3-4-16(17)20(28)23-7-8-27-9-11-29-12-10-27/h1-6,13-14H,7-12H2,(H,23,28)(H,24,25,26)
InChIKeyRPBZPGHNURIFMR-UHFFFAOYSA-N
XLogP3.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119696
3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232648
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
2-(2-chloroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109301626
N-(2-morpholin-4-ylethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2327183
5-(2,6-dichloroanilino)-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 109185766
N-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117086819
1-benzyl-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17474823
3-chloro-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 71690241
4-[5-(2,6-dichloroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 71602865
2-amino-5-chloro-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 114921931
6-(3-chloro-4-methylanilino)-N-(2-morpholin-4-ylethyl)pyridazine-3-carboxamide
CID 109115731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide (CID 46215292) is 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3cccs3)n2)cc1Cl.
What is the InChIKey of 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is RPBZPGHNURIFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c22-17-14-15(25-21-24-6-5-18(26-21)19-2-1-13-30-19)3-4-16(17)20(28)23-7-8-27-9-11-29-12-10-27/h1-6,13-14H,7-12H2,(H,23,28)(H,24,25,26).
What are the key properties of 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide?
2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 443.96 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 46215292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).