4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide

C20H21N5O4S2 — CID 90282739

IUPAC4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
SMILESCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)NCC(C)(C)O
InChIInChI=1S/C20H21N5O4S2/c1-20(2,26)9-24-31(27,28)18-7-13-14(8-16(18)29-3)21-10-22-19(13)25-12-4-5-17-15(6-12)23-11-30-17/h4-8,10-11,24,26H,9H2,1-3H3,(H,21,22,25)
InChIKeyTXBPFMLFBRTVIH-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.04
Rot. Bonds7

About 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide

4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide (PubChem CID 90282739) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
PubChem CID90282739
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
SMILESCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)NCC(C)(C)O
InChIInChI=1S/C20H21N5O4S2/c1-20(2,26)9-24-31(27,28)18-7-13-14(8-16(18)29-3)21-10-22-19(13)25-12-4-5-17-15(6-12)23-11-30-17/h4-8,10-11,24,26H,9H2,1-3H3,(H,21,22,25)
InChIKeyTXBPFMLFBRTVIH-UHFFFAOYSA-N
XLogP3.04
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide with MolForge

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Related Compounds

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
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 89410811
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-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
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
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
(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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide (CID 90282739) is 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide is COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)NCC(C)(C)O.
What is the InChIKey of 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide?
The InChIKey is TXBPFMLFBRTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-20(2,26)9-24-31(27,28)18-7-13-14(8-16(18)29-3)21-10-22-19(13)25-12-4-5-17-15(6-12)23-11-30-17/h4-8,10-11,24,26H,9H2,1-3H3,(H,21,22,25).
What are the key properties of 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide?
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide has a molecular weight of 459.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide is sourced from PubChem (CID 90282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).