methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

C22H28N4O3S — CID 90528995

About methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90528995) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• PubChem CID: 90528995
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)CN(CC(=O)N1CCC(Cc3ccccc3)CC1)CC2
• InChI: InChI=1S/C22H28N4O3S/c1-29-22(28)24-21-23-18-9-10-25(14-19(18)30-21)15-20(27)26-11-7-17(8-12-26)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H,23,24,28)
• InChIKey: JACGPHXXWKPCKO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The IUPAC name of methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90528995) is methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is COC(=O)Nc1nc2c(s1)CN(CC(=O)N1CCC(Cc3ccccc3)CC1)CC2.

What is the InChIKey of methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The InChIKey is JACGPHXXWKPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-29-22(28)24-21-23-18-9-10-25(14-19(18)30-21)15-20(27)26-11-7-17(8-12-26)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H,23,24,28).

What are the key properties of methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 428.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90528995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).