N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

C24H22N6OS — CID 171088976

About N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171088976) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 171088976
• Molecular Formula: C24H22N6OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12)C1CC1
• InChI: InChI=1S/C24H22N6OS/c1-14(15-3-4-15)31-21-8-16(17-10-28-30(2)11-17)7-20-23(21)24(26-12-25-20)29-18-5-6-19-22(9-18)32-13-27-19/h5-15H,3-4H2,1-2H3,(H,25,26,29)/t14-/m1/s1
• InChIKey: GGTORLCCUHTRAZ-CQSZACIVSA-N
• XLogP: 5.56
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171088976) is N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12)C1CC1.

What is the InChIKey of N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is GGTORLCCUHTRAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-14(15-3-4-15)31-21-8-16(17-10-28-30(2)11-17)7-20-23(21)24(26-12-25-20)29-18-5-6-19-22(9-18)32-13-27-19/h5-15H,3-4H2,1-2H3,(H,25,26,29)/t14-/m1/s1.

What are the key properties of N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?

N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 442.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).