2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H39N5O5S2 — CID 134525944

About 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134525944) has the molecular formula C31H39N5O5S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 134525944
• Molecular Formula: C31H39N5O5S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.24
• IUPAC Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1SC(C)(C)C
• InChI: InChI=1S/C31H39N5O5S2/c1-18(2)26(36-29(38)41-30(3,4)5)28(37)40-12-11-39-23-15-21-20(14-25(23)43-31(6,7)8)27(33-16-32-21)35-19-9-10-24-22(13-19)34-17-42-24/h9-10,13-18,26H,11-12H2,1-8H3,(H,36,38)(H,32,33,35)
• InChIKey: OSBLZDPCGZPYAR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134525944) is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1SC(C)(C)C.

What is the InChIKey of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is OSBLZDPCGZPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S2/c1-18(2)26(36-29(38)41-30(3,4)5)28(37)40-12-11-39-23-15-21-20(14-25(23)43-31(6,7)8)27(33-16-32-21)35-19-9-10-24-22(13-19)34-17-42-24/h9-10,13-18,26H,11-12H2,1-8H3,(H,36,38)(H,32,33,35).

What are the key properties of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 625.82 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134525944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).