(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one

C24H21N7O2S — CID 171088846

IUPAC(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O
InChIInChI=1S/C24H21N7O2S/c1-30-6-5-19(24(30)32)33-20-8-14(15-10-28-31(2)11-15)7-18-22(20)23(26-12-25-18)29-16-3-4-17-21(9-16)34-13-27-17/h3-4,7-13,19H,5-6H2,1-2H3,(H,25,26,29)/t19-/m0/s1
InChIKeyUBQXTEZRVNWDSW-IBGZPJMESA-N
MW471.55 g/mol
LogP3.99
Rot. Bonds5

About (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one

(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one (PubChem CID 171088846) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
PubChem CID171088846
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O
InChIInChI=1S/C24H21N7O2S/c1-30-6-5-19(24(30)32)33-20-8-14(15-10-28-31(2)11-15)7-18-22(20)23(26-12-25-18)29-16-3-4-17-21(9-16)34-13-27-17/h3-4,7-13,19H,5-6H2,1-2H3,(H,25,26,29)/t19-/m0/s1
InChIKeyUBQXTEZRVNWDSW-IBGZPJMESA-N
XLogP3.99
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
[(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
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
(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)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089344
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)-4-fluoropyrrolidin-3-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089394

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one (CID 171088846) is (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one is CN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O.
What is the InChIKey of (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one?
The InChIKey is UBQXTEZRVNWDSW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-30-6-5-19(24(30)32)33-20-8-14(15-10-28-31(2)11-15)7-18-22(20)23(26-12-25-18)29-16-3-4-17-21(9-16)34-13-27-17/h3-4,7-13,19H,5-6H2,1-2H3,(H,25,26,29)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one?
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one has a molecular weight of 471.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 171088846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).