N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

C24H23N7OS — CID 171089328

IUPACN-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCn1cc(-c2cc(OC3CCNCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1
InChIInChI=1S/C24H23N7OS/c1-31-12-16(11-29-31)15-8-20-23(21(9-15)32-18-4-6-25-7-5-18)24(27-13-26-20)30-17-2-3-19-22(10-17)33-14-28-19/h2-3,8-14,18,25H,4-7H2,1H3,(H,26,27,30)
InChIKeyYTAZPCVJOFTJJA-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.51
Rot. Bonds5

About N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089328) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171089328
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC NameN-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCn1cc(-c2cc(OC3CCNCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1
InChIInChI=1S/C24H23N7OS/c1-31-12-16(11-29-31)15-8-20-23(21(9-15)32-18-4-6-25-7-5-18)24(27-13-26-20)30-17-2-3-19-22(10-17)33-14-28-19/h2-3,8-14,18,25H,4-7H2,1H3,(H,26,27,30)
InChIKeyYTAZPCVJOFTJJA-UHFFFAOYSA-N
XLogP4.51
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 171089539
N-[5-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089394
7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089139
N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089344

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171089328) is N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is Cn1cc(-c2cc(OC3CCNCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1.
What is the InChIKey of N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is YTAZPCVJOFTJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-31-12-16(11-29-31)15-8-20-23(21(9-15)32-18-4-6-25-7-5-18)24(27-13-26-20)30-17-2-3-19-22(10-17)33-14-28-19/h2-3,8-14,18,25H,4-7H2,1H3,(H,26,27,30).
What are the key properties of N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 457.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).