tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C32H39N7O4S — CID 145488666

About tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 145488666) has the molecular formula C32H39N7O4S and a molecular weight of 617.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 145488666
• Molecular Formula: C32H39N7O4S
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.28
• IUPAC Name: tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: Cc1ccc2nc(NC(=O)N(CCCN(C)C)Cc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)nc3)sc2c1
• InChI: InChI=1S/C32H39N7O4S/c1-21-12-14-25-27(18-21)44-29(35-25)37-30(41)39(17-9-16-38(5)6)20-22-13-15-26(33-19-22)28(40)34-23-10-7-8-11-24(23)36-31(42)43-32(2,3)4/h7-8,10-15,18-19H,9,16-17,20H2,1-6H3,(H,34,40)(H,36,42)(H,35,37,41)
• InChIKey: NENDBKHWOUYVDO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 145488666) is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is Cc1ccc2nc(NC(=O)N(CCCN(C)C)Cc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)nc3)sc2c1.

What is the InChIKey of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is NENDBKHWOUYVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4S/c1-21-12-14-25-27(18-21)44-29(35-25)37-30(41)39(17-9-16-38(5)6)20-22-13-15-26(33-19-22)28(40)34-23-10-7-8-11-24(23)36-31(42)43-32(2,3)4/h7-8,10-15,18-19H,9,16-17,20H2,1-6H3,(H,34,40)(H,36,42)(H,35,37,41).

What are the key properties of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 617.78 g/mol, XLogP of 6.58, 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-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 145488666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).