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

C27H31N7OS — CID 44589905

IUPAC4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)NC(C)C1
InChIInChI=1S/C27H31N7OS/c1-16-9-21-23(11-24(16)35-8-4-7-34-14-17(2)31-18(3)15-34)30-13-19(12-28)26(21)32-20-5-6-22-25(10-20)36-27(29)33-22/h5-6,9-11,13,17-18,31H,4,7-8,14-15H2,1-3H3,(H2,29,33)(H,30,32)
InChIKeyPCCKFKMSYUVHFC-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.80
Rot. Bonds7

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

4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile (PubChem CID 44589905) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
PubChem CID44589905
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC Name4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)NC(C)C1
InChIInChI=1S/C27H31N7OS/c1-16-9-21-23(11-24(16)35-8-4-7-34-14-17(2)31-18(3)15-34)30-13-19(12-28)26(21)32-20-5-6-22-25(10-20)36-27(29)33-22/h5-6,9-11,13,17-18,31H,4,7-8,14-15H2,1-3H3,(H2,29,33)(H,30,32)
InChIKeyPCCKFKMSYUVHFC-UHFFFAOYSA-N
XLogP4.80
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
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-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile (CID 44589905) is 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-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-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)NC(C)C1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
The InChIKey is PCCKFKMSYUVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-16-9-21-23(11-24(16)35-8-4-7-34-14-17(2)31-18(3)15-34)30-13-19(12-28)26(21)32-20-5-6-22-25(10-20)36-27(29)33-22/h5-6,9-11,13,17-18,31H,4,7-8,14-15H2,1-3H3,(H2,29,33)(H,30,32).
What are the key properties of 4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile?
4-[(2-amino-1,3-benzothiazol-6-yl)amino]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile has a molecular weight of 501.66 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 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]-7-[3-(3,5-dimethylpiperazin-1-yl)propoxy]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 44589905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).