6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C22H26N4OS2 — CID 58628052

About 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58628052) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 58628052
• Molecular Formula: C22H26N4OS2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.15
• IUPAC Name: 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: COc1ccc2nc(NCCc3ccc(NC4=N[C@@H](C(C)C)CS4)cc3)sc2c1
• InChI: InChI=1S/C22H26N4OS2/c1-14(2)19-13-28-22(26-19)24-16-6-4-15(5-7-16)10-11-23-21-25-18-9-8-17(27-3)12-20(18)29-21/h4-9,12,14,19H,10-11,13H2,1-3H3,(H,23,25)(H,24,26)/t19-/m1/s1
• InChIKey: CMNSJAHPHLFNGR-LJQANCHMSA-N
• XLogP: 5.50
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58628052) is 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is COc1ccc2nc(NCCc3ccc(NC4=N[C@@H](C(C)C)CS4)cc3)sc2c1.

What is the InChIKey of 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is CMNSJAHPHLFNGR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-14(2)19-13-28-22(26-19)24-16-6-4-15(5-7-16)10-11-23-21-25-18-9-8-17(27-3)12-20(18)29-21/h4-9,12,14,19H,10-11,13H2,1-3H3,(H,23,25)(H,24,26)/t19-/m1/s1.

What are the key properties of 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[2-[4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58628052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).