3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

C24H30FN3O3S — CID 45168832

About 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 45168832) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• PubChem CID: 45168832
• Molecular Formula: C24H30FN3O3S
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• SMILES: COc1ccc(F)c(CC2(CCC(=O)N(C)Cc3nc4c(s3)CCCC4)CCC(=O)N2)c1
• InChI: InChI=1S/C24H30FN3O3S/c1-28(15-22-26-19-5-3-4-6-20(19)32-22)23(30)10-12-24(11-9-21(29)27-24)14-16-13-17(31-2)7-8-18(16)25/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,27,29)
• InChIKey: ZSOWYDHEYHQULI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?

The IUPAC name of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (CID 45168832) is 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?

The canonical SMILES for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is COc1ccc(F)c(CC2(CCC(=O)N(C)Cc3nc4c(s3)CCCC4)CCC(=O)N2)c1.

What is the InChIKey of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?

The InChIKey is ZSOWYDHEYHQULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-28(15-22-26-19-5-3-4-6-20(19)32-22)23(30)10-12-24(11-9-21(29)27-24)14-16-13-17(31-2)7-8-18(16)25/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,27,29).

What are the key properties of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?

3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 45168832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).