2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C20H19ClN4O2S — CID 2124433

IUPAC2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)17(24-18(26)13-7-3-4-8-14(13)21)19(27)25-20-23-16(11-28-20)15-9-5-6-10-22-15/h3-12,17H,1-2H3,(H,24,26)(H,23,25,27)/t17-/m0/s1
InChIKeyJOHHXJIUOGAJPY-KRWDZBQOSA-N
MW414.92 g/mol
LogP4.25
Rot. Bonds6

About 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 2124433) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID2124433
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)17(24-18(26)13-7-3-4-8-14(13)21)19(27)25-20-23-16(11-28-20)15-9-5-6-10-22-15/h3-12,17H,1-2H3,(H,24,26)(H,23,25,27)/t17-/m0/s1
InChIKeyJOHHXJIUOGAJPY-KRWDZBQOSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 2124433) is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is JOHHXJIUOGAJPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-12(2)17(24-18(26)13-7-3-4-8-14(13)21)19(27)25-20-23-16(11-28-20)15-9-5-6-10-22-15/h3-12,17H,1-2H3,(H,24,26)(H,23,25,27)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 414.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 2124433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).