tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate

C24H26N4O3S — CID 2876512

About tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 2876512) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 2876512
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc2nc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)sc2c1
• InChI: InChI=1S/C24H26N4O3S/c1-14-9-10-18-20(11-14)32-22(26-18)28-21(29)19(27-23(30)31-24(2,3)4)12-15-13-25-17-8-6-5-7-16(15)17/h5-11,13,19,25H,12H2,1-4H3,(H,27,30)(H,26,28,29)
• InChIKey: FPESIYVZTLKGIY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 2876512) is tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate is Cc1ccc2nc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)sc2c1.

What is the InChIKey of tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FPESIYVZTLKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-9-10-18-20(11-14)32-22(26-18)28-21(29)19(27-23(30)31-24(2,3)4)12-15-13-25-17-8-6-5-7-16(15)17/h5-11,13,19,25H,12H2,1-4H3,(H,27,30)(H,26,28,29).

What are the key properties of tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 450.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 2876512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).