methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate

C20H28N4O5S — CID 175024604

About methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate

methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate (PubChem CID 175024604) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
• PubChem CID: 175024604
• Molecular Formula: C20H28N4O5S
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.18
• IUPAC Name: methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
• InChI: InChI=1S/C20H28N4O5S/c1-27-15-8-7-14(24-10-12-29-13-11-24)18-17(15)22-20(30-18)23-19(26)21-9-5-3-4-6-16(25)28-2/h7-8H,3-6,9-13H2,1-2H3,(H2,21,22,23,26)
• InChIKey: LZGXMNZSGZRKOL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate?

The IUPAC name of methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate (CID 175024604) is methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate.

What is the SMILES notation for methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate?

The canonical SMILES for methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1.

What is the InChIKey of methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate?

The InChIKey is LZGXMNZSGZRKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-27-15-8-7-14(24-10-12-29-13-11-24)18-17(15)22-20(30-18)23-19(26)21-9-5-3-4-6-16(25)28-2/h7-8H,3-6,9-13H2,1-2H3,(H2,21,22,23,26).

What are the key properties of methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate?

methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate has a molecular weight of 436.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate is sourced from PubChem (CID 175024604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).