N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C29H30N4O2S — CID 60524689

About N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 60524689) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 60524689
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: CC(Cc1nc2ccccc2s1)(C(=O)NCc1cccc(NC(=O)N2CCCC2)c1)c1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c1-29(22-11-3-2-4-12-22,19-26-32-24-14-5-6-15-25(24)36-26)27(34)30-20-21-10-9-13-23(18-21)31-28(35)33-16-7-8-17-33/h2-6,9-15,18H,7-8,16-17,19-20H2,1H3,(H,30,34)(H,31,35)
• InChIKey: PISIRGDOTKQWKP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 60524689) is N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CC(Cc1nc2ccccc2s1)(C(=O)NCc1cccc(NC(=O)N2CCCC2)c1)c1ccccc1.

What is the InChIKey of N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is PISIRGDOTKQWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-29(22-11-3-2-4-12-22,19-26-32-24-14-5-6-15-25(24)36-26)27(34)30-20-21-10-9-13-23(18-21)31-28(35)33-16-7-8-17-33/h2-6,9-15,18H,7-8,16-17,19-20H2,1H3,(H,30,34)(H,31,35).

What are the key properties of N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 60524689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).