4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline

C23H23Cl2N5OS — CID 164566041

IUPAC4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(N2CCSCC2)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5OS/c1-14(22-18(24)12-28-13-19(22)25)31-16-3-4-20(26)17(10-16)23(27)15-2-5-21(29-11-15)30-6-8-32-9-7-30/h2-5,10-14,27H,6-9,26H2,1H3/b27-23+/t14-/m1/s1
InChIKeyDVIFGHPWXQCCBL-UKWFWIHTSA-N
MW488.44 g/mol
LogP5.47
Rot. Bonds6

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline (PubChem CID 164566041) has the molecular formula C23H23Cl2N5OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
PubChem CID164566041
Molecular FormulaC23H23Cl2N5OS
Molecular Weight488.44 g/mol
Exact Mass487.10
IUPAC Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccc(N2CCSCC2)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C23H23Cl2N5OS/c1-14(22-18(24)12-28-13-19(22)25)31-16-3-4-20(26)17(10-16)23(27)15-2-5-21(29-11-15)30-6-8-32-9-7-30/h2-5,10-14,27H,6-9,26H2,1H3/b27-23+/t14-/m1/s1
InChIKeyDVIFGHPWXQCCBL-UKWFWIHTSA-N
XLogP5.47
TPSA88.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156297
5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane
CID 156804645
1-[6-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridazin-3-yl]-3-methylazetidin-3-amine
CID 170708569
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786
molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556
5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 170708567
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 170708740
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
CID 164565862
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 167155998

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline (CID 164566041) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline is [H]/N=C(\c1ccc(N2CCSCC2)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline?
The InChIKey is DVIFGHPWXQCCBL-UKWFWIHTSA-N. The full InChI is InChI=1S/C23H23Cl2N5OS/c1-14(22-18(24)12-28-13-19(22)25)31-16-3-4-20(26)17(10-16)23(27)15-2-5-21(29-11-15)30-6-8-32-9-7-30/h2-5,10-14,27H,6-9,26H2,1H3/b27-23+/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline?
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline has a molecular weight of 488.44 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline is sourced from PubChem (CID 164566041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).