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

C27H30N6OS — CID 44589904

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C27H30N6OS/c1-17-6-9-33(10-7-17)8-3-11-34-24-14-23-21(12-18(24)2)26(19(15-28)16-30-23)31-20-4-5-22-25(13-20)35-27(29)32-22/h4-5,12-14,16-17H,3,6-11H2,1-2H3,(H2,29,32)(H,30,31)
InChIKeySYVHODALBSZOKK-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.85
Rot. Bonds7

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 44589904) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID44589904
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C27H30N6OS/c1-17-6-9-33(10-7-17)8-3-11-34-24-14-23-21(12-18(24)2)26(19(15-28)16-30-23)31-20-4-5-22-25(13-20)35-27(29)32-22/h4-5,12-14,16-17H,3,6-11H2,1-2H3,(H2,29,32)(H,30,31)
InChIKeySYVHODALBSZOKK-UHFFFAOYSA-N
XLogP5.85
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile (CID 44589904) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-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-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is SYVHODALBSZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-17-6-9-33(10-7-17)8-3-11-34-24-14-23-21(12-18(24)2)26(19(15-28)16-30-23)31-20-4-5-22-25(13-20)35-27(29)32-22/h4-5,12-14,16-17H,3,6-11H2,1-2H3,(H2,29,32)(H,30,31).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-6-methyl-7-[3-(4-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 486.65 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpiperidin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44589904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).