4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile

C25H25N5O2S — CID 44586612

IUPAC4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H25N5O2S/c1-31-21-13-18-20(14-22(21)32-12-11-30-9-5-2-6-10-30)27-16-17(15-26)24(18)29-25-28-19-7-3-4-8-23(19)33-25/h3-4,7-8,13-14,16H,2,5-6,9-12H2,1H3,(H,27,28,29)
InChIKeyBDPBWWCKNLXGPY-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.33
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile

4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile (PubChem CID 44586612) 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-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
PubChem CID44586612
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H25N5O2S/c1-31-21-13-18-20(14-22(21)32-12-11-30-9-5-2-6-10-30)27-16-17(15-26)24(18)29-25-28-19-7-3-4-8-23(19)33-25/h3-4,7-8,13-14,16H,2,5-6,9-12H2,1H3,(H,27,28,29)
InChIKeyBDPBWWCKNLXGPY-UHFFFAOYSA-N
XLogP5.33
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile (CID 44586612) is 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCN1CCCCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
The InChIKey is BDPBWWCKNLXGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-31-21-13-18-20(14-22(21)32-12-11-30-9-5-2-6-10-30)27-16-17(15-26)24(18)29-25-28-19-7-3-4-8-23(19)33-25/h3-4,7-8,13-14,16H,2,5-6,9-12H2,1H3,(H,27,28,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile?
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile has a molecular weight of 459.58 g/mol, XLogP of 5.33, 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-methoxy-7-(2-piperidin-1-ylethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 44586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).