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

C21H27N3O3S — CID 4532747

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

4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 4532747) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
• PubChem CID: 4532747
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)NC(C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1
• InChI: InChI=1S/C21H27N3O3S/c1-4-27-15-11-9-14(10-12-15)19(25)23-18(13(2)3)20(26)24-21-22-16-7-5-6-8-17(16)28-21/h9-13,18H,4-8H2,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: HVXJGTSLZQQMTP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 4532747) is 4-ethoxy-N-[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-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?

The canonical SMILES for 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1.

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

The InChIKey is HVXJGTSLZQQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-27-15-11-9-14(10-12-15)19(25)23-18(13(2)3)20(26)24-21-22-16-7-5-6-8-17(16)28-21/h9-13,18H,4-8H2,1-3H3,(H,23,25)(H,22,24,26).

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

4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 4532747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).