N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine

C22H24N4O4S3 — CID 129175550

IUPACN-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC(C)(C)S(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O
InChIInChI=1S/C22H24N4O4S3/c1-22(2,3)32(27)20-10-15-16(11-18(20)30-7-8-33(4,28)29)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-31-19/h5-6,9-13H,7-8H2,1-4H3,(H,23,24,26)
InChIKeyOBFCHKYAKMVZGK-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.31
Rot. Bonds7

About N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 129175550) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID129175550
Molecular FormulaC22H24N4O4S3
Molecular Weight504.66 g/mol
Exact Mass504.10
IUPAC NameN-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCC(C)(C)S(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O
InChIInChI=1S/C22H24N4O4S3/c1-22(2,3)32(27)20-10-15-16(11-18(20)30-7-8-33(4,28)29)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-31-19/h5-6,9-13H,7-8H2,1-4H3,(H,23,24,26)
InChIKeyOBFCHKYAKMVZGK-UHFFFAOYSA-N
XLogP4.31
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine with MolForge

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Related Compounds

N-[6-tert-butylsulfonyl-7-(2-methylsulfanylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine;N-[6-tert-butylsulfonyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 159268060
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 89410811
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride
CID 127255891
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrate;hydrochloride
CID 73389550
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991
N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 146438260
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134525944

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine (CID 129175550) is N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine is CC(C)(C)S(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O.
What is the InChIKey of N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is OBFCHKYAKMVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S3/c1-22(2,3)32(27)20-10-15-16(11-18(20)30-7-8-33(4,28)29)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-31-19/h5-6,9-13H,7-8H2,1-4H3,(H,23,24,26).
What are the key properties of N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 504.66 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 129175550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).