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

C59H76N10O13S4 — CID 157251106

IUPAC2-[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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO.CC[C@H](C)[C@H](N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H33N5O5S2.C21H22N4O4S2.C11H21NO4/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;1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32);4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t16-,24-;;7-,8-/m0.0/s1
InChIKeyAWIXORJHVPBPPN-IYVGMFMRSA-N
MW1261.58 g/mol
LogP10.79
Rot. Bonds20

About 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

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 (PubChem CID 157251106) has the molecular formula C59H76N10O13S4 and a molecular weight of 1261.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157251106
Molecular FormulaC59H76N10O13S4
Molecular Weight1261.58 g/mol
Exact Mass1260.45
IUPAC Name2-[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
SMILESCC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO.CC[C@H](C)[C@H](N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H33N5O5S2.C21H22N4O4S2.C11H21NO4/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;1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32);4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t16-,24-;;7-,8-/m0.0/s1
InChIKeyAWIXORJHVPBPPN-IYVGMFMRSA-N
XLogP10.79
TPSA336.32 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.58
LogP ≤ 510.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfanylquinazolin-7-yl]oxyethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134525944
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
CID 129295584
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride
CID 127255891
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-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
(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
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 129175550
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
tert-butyl N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]carbamate
CID 171419876
N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO.CC[C@H](C)[C@H](N)C(=O)OCCOc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AWIXORJHVPBPPN-IYVGMFMRSA-N. The full InChI is InChI=1S/C27H33N5O5S2.C21H22N4O4S2.C11H21NO4/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;1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8,11-16,24H,6,9-10,28H2,1-5H3,(H,29,30,32);4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25);7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t16-,24-;;7-,8-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 1261.58 g/mol, XLogP of 10.79, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157251106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).