2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide

C32H39N5O3S — CID 118226854

About 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide

2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide (PubChem CID 118226854) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide
• PubChem CID: 118226854
• Molecular Formula: C32H39N5O3S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.28
• IUPAC Name: 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2sc(C(C)(C)C)nc2c1C
• InChI: InChI=1S/C32H39N5O3S/c1-7-8-21-15-19(2)35-30(39)25(21)18-34-29(38)23-16-24(28-27(20(23)3)36-31(41-28)32(4,5)6)22-9-10-26(33-17-22)37-11-13-40-14-12-37/h9-10,15-17H,7-8,11-14,18H2,1-6H3,(H,34,38)(H,35,39)
• InChIKey: PDKCMMGTCWGGLL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide (CID 118226854) is 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2sc(C(C)(C)C)nc2c1C.

What is the InChIKey of 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide?

The InChIKey is PDKCMMGTCWGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-7-8-21-15-19(2)35-30(39)25(21)18-34-29(38)23-16-24(28-27(20(23)3)36-31(41-28)32(4,5)6)22-9-10-26(33-17-22)37-11-13-40-14-12-37/h9-10,15-17H,7-8,11-14,18H2,1-6H3,(H,34,38)(H,35,39).

What are the key properties of 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide?

2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 118226854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).