4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile

C28H32N6OS — CID 25169121

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)CC(C)C1
InChIInChI=1S/C28H32N6OS/c1-17-9-18(2)16-34(15-17)7-4-8-35-25-12-24-22(10-19(25)3)27(20(13-29)14-31-24)32-21-5-6-23-26(11-21)36-28(30)33-23/h5-6,10-12,14,17-18H,4,7-9,15-16H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyHSAXWQYNUDKUQV-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.10
Rot. Bonds7

About 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile (PubChem CID 25169121) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
PubChem CID25169121
Molecular FormulaC28H32N6OS
Molecular Weight500.67 g/mol
Exact Mass500.24
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)CC(C)C1
InChIInChI=1S/C28H32N6OS/c1-17-9-18(2)16-34(15-17)7-4-8-35-25-12-24-22(10-19(25)3)27(20(13-29)14-31-24)32-21-5-6-23-26(11-21)36-28(30)33-23/h5-6,10-12,14,17-18H,4,7-9,15-16H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyHSAXWQYNUDKUQV-UHFFFAOYSA-N
XLogP6.10
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.10
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]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile (CID 25169121) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)CC(C)C1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The InChIKey is HSAXWQYNUDKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS/c1-17-9-18(2)16-34(15-17)7-4-8-35-25-12-24-22(10-19(25)3)27(20(13-29)14-31-24)32-21-5-6-23-26(11-21)36-28(30)33-23/h5-6,10-12,14,17-18H,4,7-9,15-16H2,1-3H3,(H2,30,33)(H,31,32).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile has a molecular weight of 500.67 g/mol, XLogP of 6.10, 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]-7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 25169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).