4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

C26H28N6O2S — CID 44586571

IUPAC4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H28N6O2S/c1-31-9-11-32(12-10-31)8-5-13-34-23-15-21-19(14-22(23)33-2)25(18(16-27)17-28-21)30-26-29-20-6-3-4-7-24(20)35-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H,28,29,30)
InChIKeyIHIWIJQINPEDTB-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.48
Rot. Bonds8

About 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 44586571) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID44586571
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H28N6O2S/c1-31-9-11-32(12-10-31)8-5-13-34-23-15-21-19(14-22(23)33-2)25(18(16-27)17-28-21)30-26-29-20-6-3-4-7-24(20)35-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H,28,29,30)
InChIKeyIHIWIJQINPEDTB-UHFFFAOYSA-N
XLogP4.48
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.48
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-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 44586571) is 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is IHIWIJQINPEDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-31-9-11-32(12-10-31)8-5-13-34-23-15-21-19(14-22(23)33-2)25(18(16-27)17-28-21)30-26-29-20-6-3-4-7-24(20)35-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 488.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44586571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).