4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

C21H18N6O2S — CID 158687312

IUPAC4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(CC(=O)c4csc(N)n4)c3)ncnc12
InChIInChI=1S/C21H18N6O2S/c22-19(29)14-5-2-6-15-18(14)25-11-26-20(15)24-9-13-4-1-3-12(7-13)8-17(28)16-10-30-21(23)27-16/h1-7,10-11H,8-9H2,(H2,22,29)(H2,23,27)(H,24,25,26)
InChIKeyIFXBGRKXAFVKGS-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.80
Rot. Bonds7

About 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 158687312) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID158687312
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(CC(=O)c4csc(N)n4)c3)ncnc12
InChIInChI=1S/C21H18N6O2S/c22-19(29)14-5-2-6-15-18(14)25-11-26-20(15)24-9-13-4-1-3-12(7-13)8-17(28)16-10-30-21(23)27-16/h1-7,10-11H,8-9H2,(H2,22,29)(H2,23,27)(H,24,25,26)
InChIKeyIFXBGRKXAFVKGS-UHFFFAOYSA-N
XLogP2.80
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (CID 158687312) is 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(CC(=O)c4csc(N)n4)c3)ncnc12.
What is the InChIKey of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is IFXBGRKXAFVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c22-19(29)14-5-2-6-15-18(14)25-11-26-20(15)24-9-13-4-1-3-12(7-13)8-17(28)16-10-30-21(23)27-16/h1-7,10-11H,8-9H2,(H2,22,29)(H2,23,27)(H,24,25,26).
What are the key properties of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 158687312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).