3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide

C21H27N3O2S — CID 24603971

About 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide

3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 24603971) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
• PubChem CID: 24603971
• Molecular Formula: C21H27N3O2S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.18
• IUPAC Name: 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
• SMILES: Cc1cccc(C(=O)NC(C(=O)Nc2nc3c(s2)CCCCC3)C(C)C)c1
• InChI: InChI=1S/C21H27N3O2S/c1-13(2)18(23-19(25)15-9-7-8-14(3)12-15)20(26)24-21-22-16-10-5-4-6-11-17(16)27-21/h7-9,12-13,18H,4-6,10-11H2,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: WNUWINHQIYKGCS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide?

The IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide (CID 24603971) is 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide.

What is the SMILES notation for 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide?

The canonical SMILES for 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide is Cc1cccc(C(=O)NC(C(=O)Nc2nc3c(s2)CCCCC3)C(C)C)c1.

What is the InChIKey of 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide?

The InChIKey is WNUWINHQIYKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-13(2)18(23-19(25)15-9-7-8-14(3)12-15)20(26)24-21-22-16-10-5-4-6-11-17(16)27-21/h7-9,12-13,18H,4-6,10-11H2,1-3H3,(H,23,25)(H,22,24,26).

What are the key properties of 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide?

3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 385.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 24603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).