N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide

C23H27N3O2S — CID 8770767

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide (PubChem CID 8770767) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide
• PubChem CID: 8770767
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide
• SMILES: COc1ccc(CN(CC(=O)N(C)[C@H](C)c2nc3ccccc3s2)C2CC2)cc1
• InChI: InChI=1S/C23H27N3O2S/c1-16(23-24-20-6-4-5-7-21(20)29-23)25(2)22(27)15-26(18-10-11-18)14-17-8-12-19(28-3)13-9-17/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3/t16-/m1/s1
• InChIKey: HRYIYTJJFDQUNP-MRXNPFEDSA-N
• XLogP: 4.49
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide?

The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide (CID 8770767) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide.

What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide?

The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide is COc1ccc(CN(CC(=O)N(C)[C@H](C)c2nc3ccccc3s2)C2CC2)cc1.

What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide?

The InChIKey is HRYIYTJJFDQUNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16(23-24-20-6-4-5-7-21(20)29-23)25(2)22(27)15-26(18-10-11-18)14-17-8-12-19(28-3)13-9-17/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3/t16-/m1/s1.

What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide?

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide has a molecular weight of 409.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-methylacetamide is sourced from PubChem (CID 8770767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).