4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

C20H25N3O2S — CID 40620562

About 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 40620562) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
• PubChem CID: 40620562
• Molecular Formula: C20H25N3O2S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1
• InChI: InChI=1S/C20H25N3O2S/c1-12(2)17(22-18(24)14-10-8-13(3)9-11-14)19(25)23-20-21-15-6-4-5-7-16(15)26-20/h8-12,17H,4-7H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1
• InChIKey: XSWHNXLALZWAGV-KRWDZBQOSA-N
• XLogP: 3.72
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 40620562) is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1.

What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?

The InChIKey is XSWHNXLALZWAGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12(2)17(22-18(24)14-10-8-13(3)9-11-14)19(25)23-20-21-15-6-4-5-7-16(15)26-20/h8-12,17H,4-7H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1.

What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 371.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 40620562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).