2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone

C26H25N7O2S — CID 171089514

IUPAC2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
SMILESCn1cc(-c2cc(OCC(=O)N3CCCCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1
InChIInChI=1S/C26H25N7O2S/c1-32-13-18(12-30-32)17-9-21-25(22(10-17)35-14-24(34)33-7-3-2-4-8-33)26(28-15-27-21)31-19-5-6-20-23(11-19)36-16-29-20/h5-6,9-13,15-16H,2-4,7-8,14H2,1H3,(H,27,28,31)
InChIKeyAJRBLEWXWPZNLC-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.77
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone (PubChem CID 171089514) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
PubChem CID171089514
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
SMILESCn1cc(-c2cc(OCC(=O)N3CCCCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1
InChIInChI=1S/C26H25N7O2S/c1-32-13-18(12-30-32)17-9-21-25(22(10-17)35-14-24(34)33-7-3-2-4-8-33)26(28-15-27-21)31-19-5-6-20-23(11-19)36-16-29-20/h5-6,9-13,15-16H,2-4,7-8,14H2,1H3,(H,27,28,31)
InChIKeyAJRBLEWXWPZNLC-UHFFFAOYSA-N
XLogP4.77
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.77
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
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
(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
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
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
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-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone (CID 171089514) is 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone is Cn1cc(-c2cc(OCC(=O)N3CCCCC3)c3c(Nc4ccc5ncsc5c4)ncnc3c2)cn1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone?
The InChIKey is AJRBLEWXWPZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-32-13-18(12-30-32)17-9-21-25(22(10-17)35-14-24(34)33-7-3-2-4-8-33)26(28-15-27-21)31-19-5-6-20-23(11-19)36-16-29-20/h5-6,9-13,15-16H,2-4,7-8,14H2,1H3,(H,27,28,31).
What are the key properties of 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone?
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone has a molecular weight of 499.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone is sourced from PubChem (CID 171089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).