2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H22N4O3S2 — CID 77287732

About 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287732) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287732
• Molecular Formula: C18H22N4O3S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.11
• IUPAC Name: 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(Cc1cccnc1)CC1CCC(=O)N1CCSc1nc(C(=O)O)cs1
• InChI: InChI=1S/C18H22N4O3S2/c1-21(10-13-3-2-6-19-9-13)11-14-4-5-16(23)22(14)7-8-26-18-20-15(12-27-18)17(24)25/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: PEXHKJBJJGDBLX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287732) is 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CN(Cc1cccnc1)CC1CCC(=O)N1CCSc1nc(C(=O)O)cs1.

What is the InChIKey of 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is PEXHKJBJJGDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-21(10-13-3-2-6-19-9-13)11-14-4-5-16(23)22(14)7-8-26-18-20-15(12-27-18)17(24)25/h2-3,6,9,12,14H,4-5,7-8,10-11H2,1H3,(H,24,25).

What are the key properties of 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).