N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine

C24H24N6O2S — CID 171088963

IUPACN-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
SMILESCn1cc(-c2cc(OCC3(C)COC3)c3c(Nc4ccc5c(c4)SCN5)ncnc3c2)cn1
InChIInChI=1S/C24H24N6O2S/c1-24(10-31-11-24)12-32-20-6-15(16-8-28-30(2)9-16)5-19-22(20)23(26-13-25-19)29-17-3-4-18-21(7-17)33-14-27-18/h3-9,13,27H,10-12,14H2,1-2H3,(H,25,26,29)
InChIKeyUNKDVDOEXFIOFO-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.66
Rot. Bonds6

About N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine

N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine (PubChem CID 171088963) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
PubChem CID171088963
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
SMILESCn1cc(-c2cc(OCC3(C)COC3)c3c(Nc4ccc5c(c4)SCN5)ncnc3c2)cn1
InChIInChI=1S/C24H24N6O2S/c1-24(10-31-11-24)12-32-20-6-15(16-8-28-30(2)9-16)5-19-22(20)23(26-13-25-19)29-17-3-4-18-21(7-17)33-14-27-18/h3-9,13,27H,10-12,14H2,1-2H3,(H,25,26,29)
InChIKeyUNKDVDOEXFIOFO-UHFFFAOYSA-N
XLogP4.66
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171088773
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
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
[(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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine?
The IUPAC name of N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine (CID 171088963) is N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine is Cn1cc(-c2cc(OCC3(C)COC3)c3c(Nc4ccc5c(c4)SCN5)ncnc3c2)cn1.
What is the InChIKey of N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine?
The InChIKey is UNKDVDOEXFIOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-24(10-31-11-24)12-32-20-6-15(16-8-28-30(2)9-16)5-19-22(20)23(26-13-25-19)29-17-3-4-18-21(7-17)33-14-27-18/h3-9,13,27H,10-12,14H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine?
N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine has a molecular weight of 460.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).