4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide

C27H32N4O3S2 — CID 138571515

About 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide

4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 138571515) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 138571515
• Molecular Formula: C27H32N4O3S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.19
• IUPAC Name: 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide
• SMILES: O=S1(=O)CCN(c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)CC1
• InChI: InChI=1S/C27H32N4O3S2/c32-36(33)15-11-30(12-16-36)24-4-1-21(2-5-24)17-26-19-28-27(35-26)31-8-7-22-3-6-25(18-23(22)20-31)29-9-13-34-14-10-29/h1-6,18-19H,7-17,20H2
• InChIKey: YTBCHJFGDOMMMG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 65.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 138571515) is 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)CC1.

What is the InChIKey of 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is YTBCHJFGDOMMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c32-36(33)15-11-30(12-16-36)24-4-1-21(2-5-24)17-26-19-28-27(35-26)31-8-7-22-3-6-25(18-23(22)20-31)29-9-13-34-14-10-29/h1-6,18-19H,7-17,20H2.

What are the key properties of 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide?

4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 524.71 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]methyl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138571515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).