[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C23H24N2O3S2 — CID 39997273

About [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 39997273) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
• PubChem CID: 39997273
• Molecular Formula: C23H24N2O3S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.12
• IUPAC Name: [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@@H](C)Sc3ccccc32)ccc1OCc1csc(C)n1
• InChI: InChI=1S/C23H24N2O3S2/c1-15-10-11-25(19-6-4-5-7-22(19)30-15)23(26)17-8-9-20(21(12-17)27-3)28-13-18-14-29-16(2)24-18/h4-9,12,14-15H,10-11,13H2,1-3H3/t15-/m1/s1
• InChIKey: JGQCRIWPWYVZEZ-OAHLLOKOSA-N
• XLogP: 5.57
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The IUPAC name of [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 39997273) is [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

What is the SMILES notation for [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The canonical SMILES for [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is COc1cc(C(=O)N2CC[C@@H](C)Sc3ccccc32)ccc1OCc1csc(C)n1.

What is the InChIKey of [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The InChIKey is JGQCRIWPWYVZEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-15-10-11-25(19-6-4-5-7-22(19)30-15)23(26)17-8-9-20(21(12-17)27-3)28-13-18-14-29-16(2)24-18/h4-9,12,14-15H,10-11,13H2,1-3H3/t15-/m1/s1.

What are the key properties of [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 440.59 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 39997273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).