4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C25H25N5O2S — CID 44586519

IUPAC4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H25N5O2S/c1-17-13-19-21(14-22(17)32-10-4-7-30-8-11-31-12-9-30)27-16-18(15-26)24(19)29-25-28-20-5-2-3-6-23(20)33-25/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,27,28,29)
InChIKeyZUWINFKFSSETPQ-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.87
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 44586519) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID44586519
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C25H25N5O2S/c1-17-13-19-21(14-22(17)32-10-4-7-30-8-11-31-12-9-30)27-16-18(15-26)24(19)29-25-28-20-5-2-3-6-23(20)33-25/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,27,28,29)
InChIKeyZUWINFKFSSETPQ-UHFFFAOYSA-N
XLogP4.87
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 44586519) is 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is ZUWINFKFSSETPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-17-13-19-21(14-22(17)32-10-4-7-30-8-11-31-12-9-30)27-16-18(15-26)24(19)29-25-28-20-5-2-3-6-23(20)33-25/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,27,28,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 459.58 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-6-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 44586519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).