N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

C24H28N6O2S — CID 171088736

IUPACN-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCOC[C@H](C)Oc1cc(N2CCN(C)CC2)cc2ncnc(Nc3ccc4ncsc4c3)c12
InChIInChI=1S/C24H28N6O2S/c1-16(13-31-3)32-21-12-18(30-8-6-29(2)7-9-30)11-20-23(21)24(26-14-25-20)28-17-4-5-19-22(10-17)33-15-27-19/h4-5,10-12,14-16H,6-9,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyCEQWULLHVDCHPO-INIZCTEOSA-N
MW464.60 g/mol
LogP4.15
Rot. Bonds7

About N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171088736) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
PubChem CID171088736
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC NameN-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
SMILESCOC[C@H](C)Oc1cc(N2CCN(C)CC2)cc2ncnc(Nc3ccc4ncsc4c3)c12
InChIInChI=1S/C24H28N6O2S/c1-16(13-31-3)32-21-12-18(30-8-6-29(2)7-9-30)11-20-23(21)24(26-14-25-20)28-17-4-5-19-22(10-17)33-15-27-19/h4-5,10-12,14-16H,6-9,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyCEQWULLHVDCHPO-INIZCTEOSA-N
XLogP4.15
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
(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
2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
CID 171089265
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
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
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
7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088998
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171088736) is N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is COC[C@H](C)Oc1cc(N2CCN(C)CC2)cc2ncnc(Nc3ccc4ncsc4c3)c12.
What is the InChIKey of N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
The InChIKey is CEQWULLHVDCHPO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-16(13-31-3)32-21-12-18(30-8-6-29(2)7-9-30)11-20-23(21)24(26-14-25-20)28-17-4-5-19-22(10-17)33-15-27-19/h4-5,10-12,14-16H,6-9,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine?
N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 464.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).