4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H20N6O2S — CID 77014398

IUPAC4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc2nc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)sc2c1
InChIInChI=1S/C24H20N6O2S/c1-32-16-8-9-19-20(11-16)33-24(30-19)29-15-5-2-4-14(10-15)12-26-23-18-7-3-6-17(22(25)31)21(18)27-13-28-23/h2-11,13H,12H2,1H3,(H2,25,31)(H,29,30)(H,26,27,28)
InChIKeyDZJJTOUVFUJWPC-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.70
Rot. Bonds7

About 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 77014398) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID77014398
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc2nc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)sc2c1
InChIInChI=1S/C24H20N6O2S/c1-32-16-8-9-19-20(11-16)33-24(30-19)29-15-5-2-4-14(10-15)12-26-23-18-7-3-6-17(22(25)31)21(18)27-13-28-23/h2-11,13H,12H2,1H3,(H2,25,31)(H,29,30)(H,26,27,28)
InChIKeyDZJJTOUVFUJWPC-UHFFFAOYSA-N
XLogP4.70
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 77014398) is 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide is COc1ccc2nc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)sc2c1.
What is the InChIKey of 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is DZJJTOUVFUJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-32-16-8-9-19-20(11-16)33-24(30-19)29-15-5-2-4-14(10-15)12-26-23-18-7-3-6-17(22(25)31)21(18)27-13-28-23/h2-11,13H,12H2,1H3,(H2,25,31)(H,29,30)(H,26,27,28).
What are the key properties of 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 77014398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).