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

C44H48N8O8S6 — CID 159268060

IUPACN-[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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O.CSCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H24N4O5S3.C22H24N4O3S3/c1-22(2,3)34(29,30)20-10-15-16(11-18(20)31-7-8-33(4,27)28)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-32-19;1-22(2,3)32(27,28)20-10-15-16(11-18(20)29-7-8-30-4)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);5-6,9-13H,7-8H2,1-4H3,(H,23,24,26)
InChIKeyKXIWTAWJMMMUKR-UHFFFAOYSA-N
MW1009.32 g/mol
LogP9.28
Rot. Bonds14

About 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

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 (PubChem CID 159268060) has the molecular formula C44H48N8O8S6 and a molecular weight of 1009.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159268060
Molecular FormulaC44H48N8O8S6
Molecular Weight1009.32 g/mol
Exact Mass1008.19
IUPAC NameN-[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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O.CSCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H24N4O5S3.C22H24N4O3S3/c1-22(2,3)34(29,30)20-10-15-16(11-18(20)31-7-8-33(4,27)28)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-32-19;1-22(2,3)32(27,28)20-10-15-16(11-18(20)29-7-8-30-4)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);5-6,9-13H,7-8H2,1-4H3,(H,23,24,26)
InChIKeyKXIWTAWJMMMUKR-UHFFFAOYSA-N
XLogP9.28
TPSA222.28 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.32
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 129175550
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
(E)-3-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]prop-2-en-1-ol;N-(6-tert-butylsulfonyl-7-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 160864779
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethanol;2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (2S,3S)-2-amino-3-methylpentanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 157251106
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCS(C)(=O)=O.CSCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KXIWTAWJMMMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3.C22H24N4O3S3/c1-22(2,3)34(29,30)20-10-15-16(11-18(20)31-7-8-33(4,27)28)23-12-24-21(15)26-14-5-6-19-17(9-14)25-13-32-19;1-22(2,3)32(27,28)20-10-15-16(11-18(20)29-7-8-30-4)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);5-6,9-13H,7-8H2,1-4H3,(H,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 1009.32 g/mol, XLogP of 9.28, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159268060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).