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

C16H19N3O2S — CID 2082449

IUPAC3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1
InChIInChI=1S/C16H19N3O2S/c1-10(2)13(15(21)19-16-17-7-8-22-16)18-14(20)12-6-4-5-11(3)9-12/h4-10,13H,1-3H3,(H,18,20)(H,17,19,21)/t13-/m0/s1
InChIKeyQEUVSSDXIYEZCN-ZDUSSCGKSA-N
MW317.41 g/mol
LogP2.84
Rot. Bonds5

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

3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 2082449) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
PubChem CID2082449
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1
InChIInChI=1S/C16H19N3O2S/c1-10(2)13(15(21)19-16-17-7-8-22-16)18-14(20)12-6-4-5-11(3)9-12/h4-10,13H,1-3H3,(H,18,20)(H,17,19,21)/t13-/m0/s1
InChIKeyQEUVSSDXIYEZCN-ZDUSSCGKSA-N
XLogP2.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide (CID 2082449) is 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide is Cc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide?
The InChIKey is QEUVSSDXIYEZCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10(2)13(15(21)19-16-17-7-8-22-16)18-14(20)12-6-4-5-11(3)9-12/h4-10,13H,1-3H3,(H,18,20)(H,17,19,21)/t13-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide?
3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 317.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 2082449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).