4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride

C24H29ClN6O2S — CID 87678247

IUPAC4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCOc1cc2c(-c3cccc4sc(N)nc34)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C24H28N6O2S.ClH/c1-29-8-10-30(11-9-29)7-4-12-32-20-14-18-17(13-19(20)31-2)22(27-15-26-18)16-5-3-6-21-23(16)28-24(25)33-21;/h3,5-6,13-15H,4,7-12H2,1-2H3,(H2,25,28);1H
InChIKeyWRRBRRMTWAXLBJ-UHFFFAOYSA-N
MW501.06 g/mol
LogP3.94
Rot. Bonds7

About 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride

4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 87678247) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID87678247
Molecular FormulaC24H29ClN6O2S
Molecular Weight501.06 g/mol
Exact Mass500.18
IUPAC Name4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCOc1cc2c(-c3cccc4sc(N)nc34)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C24H28N6O2S.ClH/c1-29-8-10-30(11-9-29)7-4-12-32-20-14-18-17(13-19(20)31-2)22(27-15-26-18)16-5-3-6-21-23(16)28-24(25)33-21;/h3,5-6,13-15H,4,7-12H2,1-2H3,(H2,25,28);1H
InChIKeyWRRBRRMTWAXLBJ-UHFFFAOYSA-N
XLogP3.94
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 53.94
H-Bond Donors ≤ 51
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 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride (CID 87678247) is 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride is COc1cc2c(-c3cccc4sc(N)nc34)ncnc2cc1OCCCN1CCN(C)CC1.Cl.
What is the InChIKey of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is WRRBRRMTWAXLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S.ClH/c1-29-8-10-30(11-9-29)7-4-12-32-20-14-18-17(13-19(20)31-2)22(27-15-26-18)16-5-3-6-21-23(16)28-24(25)33-21;/h3,5-6,13-15H,4,7-12H2,1-2H3,(H2,25,28);1H.
What are the key properties of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 501.06 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87678247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).