N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine

C25H22F2N6O3S — CID 171089510

IUPACN-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC[C@H](Oc1cc(-c2cn(C)nc2OC(F)F)cc2ncnc(Nc3ccc4ncsc4c3)c12)C1COC1
InChIInChI=1S/C25H22F2N6O3S/c1-13(15-9-34-10-15)35-20-6-14(17-8-33(2)32-24(17)36-25(26)27)5-19-22(20)23(29-11-28-19)31-16-3-4-18-21(7-16)37-12-30-18/h3-8,11-13,15,25H,9-10H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeyJZOIOKLJSHKFJM-ZDUSSCGKSA-N
MW524.55 g/mol
LogP5.40
Rot. Bonds8

About N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089510) has the molecular formula C25H22F2N6O3S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171089510
Molecular FormulaC25H22F2N6O3S
Molecular Weight524.55 g/mol
Exact Mass524.14
IUPAC NameN-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESC[C@H](Oc1cc(-c2cn(C)nc2OC(F)F)cc2ncnc(Nc3ccc4ncsc4c3)c12)C1COC1
InChIInChI=1S/C25H22F2N6O3S/c1-13(15-9-34-10-15)35-20-6-14(17-8-33(2)32-24(17)36-25(26)27)5-19-22(20)23(29-11-28-19)31-16-3-4-18-21(7-16)37-12-30-18/h3-8,11-13,15,25H,9-10H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeyJZOIOKLJSHKFJM-ZDUSSCGKSA-N
XLogP5.40
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
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
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
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
(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-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
(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-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088736
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171089510) is N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine is C[C@H](Oc1cc(-c2cn(C)nc2OC(F)F)cc2ncnc(Nc3ccc4ncsc4c3)c12)C1COC1.
What is the InChIKey of N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is JZOIOKLJSHKFJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F2N6O3S/c1-13(15-9-34-10-15)35-20-6-14(17-8-33(2)32-24(17)36-25(26)27)5-19-22(20)23(29-11-28-19)31-16-3-4-18-21(7-16)37-12-30-18/h3-8,11-13,15,25H,9-10H2,1-2H3,(H,28,29,31)/t13-/m0/s1.
What are the key properties of N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?
N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 524.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(difluoromethoxy)-1-methylpyrazol-4-yl]-5-[(1S)-1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).