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

C21H22N4O2S — CID 2594367

IUPAC3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1
InChIInChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-8-6-7-14(3)11-15)20(27)25-21-23-17(12-28-21)16-9-4-5-10-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)/t18-/m0/s1
InChIKeyNCKGELNPDWILLM-SFHVURJKSA-N
MW394.50 g/mol
LogP3.91
Rot. Bonds6

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

3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 2594367) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID2594367
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1
InChIInChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-8-6-7-14(3)11-15)20(27)25-21-23-17(12-28-21)16-9-4-5-10-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)/t18-/m0/s1
InChIKeyNCKGELNPDWILLM-SFHVURJKSA-N
XLogP3.91
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 2594367) is 3-methyl-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 3-methyl-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 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is NCKGELNPDWILLM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-8-6-7-14(3)11-15)20(27)25-21-23-17(12-28-21)16-9-4-5-10-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)/t18-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
3-methyl-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 394.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 2594367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).