tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C31H37N7O4S — CID 59224897

About tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224897) has the molecular formula C31H37N7O4S and a molecular weight of 603.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224897
• Molecular Formula: C31H37N7O4S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C31H37N7O4S/c1-31(2,3)42-30(41)35-23-12-7-6-11-22(23)33-27(39)25-16-15-21(19-32-25)20-38(18-10-17-37(4)5)29(40)36-28-34-24-13-8-9-14-26(24)43-28/h6-9,11-16,19H,10,17-18,20H2,1-5H3,(H,33,39)(H,35,41)(H,34,36,40)
• InChIKey: WOBSUJWXWCHMPI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224897) is tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is WOBSUJWXWCHMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4S/c1-31(2,3)42-30(41)35-23-12-7-6-11-22(23)33-27(39)25-16-15-21(19-32-25)20-38(18-10-17-37(4)5)29(40)36-28-34-24-13-8-9-14-26(24)43-28/h6-9,11-16,19H,10,17-18,20H2,1-5H3,(H,33,39)(H,35,41)(H,34,36,40).

What are the key properties of tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 603.75 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).