2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

C30H31N5O3S — CID 12000646

IUPAC2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31N5O3S/c1-34-13-15-35(16-14-34)12-5-17-37-27-19-25-23(18-26(27)36-2)29(32-20-31-25)38-22-10-8-21(9-11-22)30-33-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3
InChIKeyCVMUHXWSBHMVGZ-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.72
Rot. Bonds9

About 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (PubChem CID 12000646) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
PubChem CID12000646
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole
SMILESCOc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31N5O3S/c1-34-13-15-35(16-14-34)12-5-17-37-27-19-25-23(18-26(27)36-2)29(32-20-31-25)38-22-10-8-21(9-11-22)30-33-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3
InChIKeyCVMUHXWSBHMVGZ-UHFFFAOYSA-N
XLogP5.72
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (CID 12000646) is 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
The InChIKey is CVMUHXWSBHMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-34-13-15-35(16-14-34)12-5-17-37-27-19-25-23(18-26(27)36-2)29(32-20-31-25)38-22-10-8-21(9-11-22)30-33-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3.
What are the key properties of 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole?
2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole has a molecular weight of 541.68 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 12000646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).