2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate

C27H33N5O5S2 — CID 130421193

IUPAC2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)C(N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O5S2/c1-6-16(2)24(28)26(33)37-10-9-36-21-13-19-18(12-23(21)39(34,35)27(3,4)5)25(30-14-29-19)32-17-7-8-22-20(11-17)31-15-38-22/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32)/t16-,24?/m0/s1
InChIKeyHAVAQHACANJDTP-FXIRQEPWSA-N
MW571.73 g/mol
LogP4.85
Rot. Bonds10

About 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate (PubChem CID 130421193) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
PubChem CID130421193
Molecular FormulaC27H33N5O5S2
Molecular Weight571.73 g/mol
Exact Mass571.19
IUPAC Name2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)C(N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H33N5O5S2/c1-6-16(2)24(28)26(33)37-10-9-36-21-13-19-18(12-23(21)39(34,35)27(3,4)5)25(30-14-29-19)32-17-7-8-22-20(11-17)31-15-38-22/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32)/t16-,24?/m0/s1
InChIKeyHAVAQHACANJDTP-FXIRQEPWSA-N
XLogP4.85
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
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
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134525944
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 N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 168818068
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate?
The IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate (CID 130421193) is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate?
The canonical SMILES for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate is CC[C@H](C)C(N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate?
The InChIKey is HAVAQHACANJDTP-FXIRQEPWSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-6-16(2)24(28)26(33)37-10-9-36-21-13-19-18(12-23(21)39(34,35)27(3,4)5)25(30-14-29-19)32-17-7-8-22-20(11-17)31-15-38-22/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32)/t16-,24?/m0/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate?
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate has a molecular weight of 571.73 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 130421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).