5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide

C25H21N5O4S — CID 87889506

IUPAC5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide
SMILESCOc1cc2ncnc(Nc3nc4ccc(-c5ccc(OC)c(C(N)=O)c5)cc4s3)c2cc1OC
InChIInChI=1S/C25H21N5O4S/c1-32-19-7-5-13(8-16(19)23(26)31)14-4-6-17-22(9-14)35-25(29-17)30-24-15-10-20(33-2)21(34-3)11-18(15)27-12-28-24/h4-12H,1-3H3,(H2,26,31)(H,27,28,29,30)
InChIKeyGWNYUYRYYFOCLC-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.77
Rot. Bonds7

About 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide

5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide (PubChem CID 87889506) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide
PubChem CID87889506
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide
SMILESCOc1cc2ncnc(Nc3nc4ccc(-c5ccc(OC)c(C(N)=O)c5)cc4s3)c2cc1OC
InChIInChI=1S/C25H21N5O4S/c1-32-19-7-5-13(8-16(19)23(26)31)14-4-6-17-22(9-14)35-25(29-17)30-24-15-10-20(33-2)21(34-3)11-18(15)27-12-28-24/h4-12H,1-3H3,(H2,26,31)(H,27,28,29,30)
InChIKeyGWNYUYRYYFOCLC-UHFFFAOYSA-N
XLogP4.77
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide?
The IUPAC name of 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide (CID 87889506) is 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide?
The canonical SMILES for 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide is COc1cc2ncnc(Nc3nc4ccc(-c5ccc(OC)c(C(N)=O)c5)cc4s3)c2cc1OC.
What is the InChIKey of 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide?
The InChIKey is GWNYUYRYYFOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-32-19-7-5-13(8-16(19)23(26)31)14-4-6-17-22(9-14)35-25(29-17)30-24-15-10-20(33-2)21(34-3)11-18(15)27-12-28-24/h4-12H,1-3H3,(H2,26,31)(H,27,28,29,30).
What are the key properties of 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide?
5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide has a molecular weight of 487.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methoxybenzamide is sourced from PubChem (CID 87889506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).