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

C26H29N7OS — CID 25169120

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7OS/c1-17-12-20-22(14-23(17)34-11-3-6-33-9-7-32(2)8-10-33)29-16-18(15-27)25(20)30-19-4-5-21-24(13-19)35-26(28)31-21/h4-5,12-14,16H,3,6-11H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyHMGYAOFKBQVVQM-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.37
Rot. Bonds7

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 25169120) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID25169120
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7OS/c1-17-12-20-22(14-23(17)34-11-3-6-33-9-7-32(2)8-10-33)29-16-18(15-27)25(20)30-19-4-5-21-24(13-19)35-26(28)31-21/h4-5,12-14,16H,3,6-11H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyHMGYAOFKBQVVQM-UHFFFAOYSA-N
XLogP4.37
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-4-(6-methylbenzo[d]thiazol-2-ylamino)-7-(3-(piperidin-1-yl)propoxy)quinoline-3-carbonitrile
CID 25022605
3-Quinolinecarbonitrile, 4-[(2-amino-6-benzothiazolyl)amino]-6-methyl-7-[2-(1-piperidinyl)ethoxy]-
CID 25169119
4-(2-Aminobenzo[d]thiazol-6-ylamino)-7-(3-(3,5-dimethylpiperidin-1-yl)propoxy)-6-methylquinoline-3-carbonitrile
CID 25169121
6-Methyl-7-(3-morpholinopropoxy)-4-(benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586519
6-Methyl-7-[3-(piperidin-1-yl)-propoxy]-4-(benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586520
6-Methyl-7-[3-(4-methylpiperazin-1-yl)-propoxy]-4-(6-methyl-benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586521
6-Methyl-7-[3-(4-methylpiperazin-1-yl)-propoxy]-4-[6-(trifluoromethoxy)-benzothiazol-2-ylamino]-quinoline-3-carbonitrile
CID 44586569
6-Methoxy-7-[3-(4-methylpiperazin-1-yl)-propoxy]-4-(benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586571
6-Methoxy-7-[3-(4-methylpiperazin-1-yl)-propoxy]-4-[6-(trifluoromethoxy)-benzothiazol-2-ylamino]-quinoline-3-carbonitrile
CID 44586572
4-(1,3-Benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
CID 44586612
6-Methoxy-7-[2-(4-methylpiperazin-1-yl)-ethoxy]-4-(benzothiazol-2-ylamino)-quinoline-3-carbonitrile
CID 44586614
4-(2-Aminobenzo[d]thiazol-6-ylamino)-6-methyl-7-(3-morpholinopropoxy)quinoline-3-carbonitrile
CID 44589852

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 25169120) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is HMGYAOFKBQVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-17-12-20-22(14-23(17)34-11-3-6-33-9-7-32(2)8-10-33)29-16-18(15-27)25(20)30-19-4-5-21-24(13-19)35-26(28)31-21/h4-5,12-14,16H,3,6-11H2,1-2H3,(H2,28,31)(H,29,30).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 487.63 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 25169120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).