benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate

C26H31N5O3S — CID 145486006

About benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate

benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate (PubChem CID 145486006) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
• PubChem CID: 145486006
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
• SMILES: Cc1csc(NC(=O)N2CCC(CNc3ccccc3C)(NC(=O)OCc3ccccc3)CC2)n1
• InChI: InChI=1S/C26H31N5O3S/c1-19-8-6-7-11-22(19)27-18-26(30-25(33)34-16-21-9-4-3-5-10-21)12-14-31(15-13-26)24(32)29-23-28-20(2)17-35-23/h3-11,17,27H,12-16,18H2,1-2H3,(H,30,33)(H,28,29,32)
• InChIKey: XNAQJRMNBRNBIJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?

The IUPAC name of benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate (CID 145486006) is benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate is Cc1csc(NC(=O)N2CCC(CNc3ccccc3C)(NC(=O)OCc3ccccc3)CC2)n1.

What is the InChIKey of benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?

The InChIKey is XNAQJRMNBRNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-19-8-6-7-11-22(19)27-18-26(30-25(33)34-16-21-9-4-3-5-10-21)12-14-31(15-13-26)24(32)29-23-28-20(2)17-35-23/h3-11,17,27H,12-16,18H2,1-2H3,(H,30,33)(H,28,29,32).

What are the key properties of benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate?

benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 145486006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).