2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide

C76H81Cl2F2N19O16S — CID 162230005

IUPAC2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide
SMILESCN1CCN(c2ccc(N)c(C(N)=O)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(C(N)=O)c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)[nH]c(=O)c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)nc(Cl)c3c2Cl)CC1.NC(=O)c1cc(F)ccc1[N+](=O)[O-].O=C(O)c1cc(F)ccc1[N+](=O)[O-].O=S1OOO1
InChIInChI=1S/C19H18Cl2N4.C19H20N4O.C12H16N4O3.C12H18N4O.C7H5FN2O3.C7H4FNO4.O4S/c1-24-9-11-25(12-10-24)15-8-7-14-16(17(15)20)18(21)23-19(22-14)13-5-3-2-4-6-13;1-22-9-11-23(12-10-22)15-7-8-17-16(13-15)19(24)21-18(20-17)14-5-3-2-4-6-14;1-14-4-6-15(7-5-14)9-2-3-11(16(18)19)10(8-9)12(13)17;1-15-4-6-16(7-5-15)9-2-3-11(13)10(8-9)12(14)17;8-4-1-2-6(10(12)13)5(3-4)7(9)11;8-4-1-2-6(9(12)13)5(3-4)7(10)11;1-5-3-2-4-5/h2-8H,9-12H2,1H3;2-8,13H,9-12H2,1H3,(H,20,21,24);2-3,8H,4-7H2,1H3,(H2,13,17);2-3,8H,4-7,13H2,1H3,(H2,14,17);1-3H,(H2,9,11);1-3H,(H,10,11);
InChIKeyZVHHPKLKSHQLGN-UHFFFAOYSA-N
MW1657.57 g/mol
LogP8.99
Rot. Bonds13

About 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide

2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide (PubChem CID 162230005) has the molecular formula C76H81Cl2F2N19O16S and a molecular weight of 1657.57 g/mol. Its IUPAC name is 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide.

Molecular Properties

Compound Name2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide
PubChem CID162230005
Molecular FormulaC76H81Cl2F2N19O16S
Molecular Weight1657.57 g/mol
Exact Mass1655.52
IUPAC Name2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide
SMILESCN1CCN(c2ccc(N)c(C(N)=O)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(C(N)=O)c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)[nH]c(=O)c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)nc(Cl)c3c2Cl)CC1.NC(=O)c1cc(F)ccc1[N+](=O)[O-].O=C(O)c1cc(F)ccc1[N+](=O)[O-].O=S1OOO1
InChIInChI=1S/C19H18Cl2N4.C19H20N4O.C12H16N4O3.C12H18N4O.C7H5FN2O3.C7H4FNO4.O4S/c1-24-9-11-25(12-10-24)15-8-7-14-16(17(15)20)18(21)23-19(22-14)13-5-3-2-4-6-13;1-22-9-11-23(12-10-22)15-7-8-17-16(13-15)19(24)21-18(20-17)14-5-3-2-4-6-14;1-14-4-6-15(7-5-14)9-2-3-11(16(18)19)10(8-9)12(13)17;1-15-4-6-16(7-5-15)9-2-3-11(13)10(8-9)12(14)17;8-4-1-2-6(10(12)13)5(3-4)7(9)11;8-4-1-2-6(9(12)13)5(3-4)7(10)11;1-5-3-2-4-5/h2-8H,9-12H2,1H3;2-8,13H,9-12H2,1H3,(H,20,21,24);2-3,8H,4-7H2,1H3,(H2,13,17);2-3,8H,4-7,13H2,1H3,(H2,14,17);1-3H,(H2,9,11);1-3H,(H,10,11);
InChIKeyZVHHPKLKSHQLGN-UHFFFAOYSA-N
XLogP8.99
TPSA464.22 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001657.57
LogP ≤ 58.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide?
The IUPAC name of 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide (CID 162230005) is 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide.
What is the SMILES notation for 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide?
The canonical SMILES for 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide is CN1CCN(c2ccc(N)c(C(N)=O)c2)CC1.CN1CCN(c2ccc([N+](=O)[O-])c(C(N)=O)c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)[nH]c(=O)c3c2)CC1.CN1CCN(c2ccc3nc(-c4ccccc4)nc(Cl)c3c2Cl)CC1.NC(=O)c1cc(F)ccc1[N+](=O)[O-].O=C(O)c1cc(F)ccc1[N+](=O)[O-].O=S1OOO1.
What is the InChIKey of 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide?
The InChIKey is ZVHHPKLKSHQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4.C19H20N4O.C12H16N4O3.C12H18N4O.C7H5FN2O3.C7H4FNO4.O4S/c1-24-9-11-25(12-10-24)15-8-7-14-16(17(15)20)18(21)23-19(22-14)13-5-3-2-4-6-13;1-22-9-11-23(12-10-22)15-7-8-17-16(13-15)19(24)21-18(20-17)14-5-3-2-4-6-14;1-14-4-6-15(7-5-14)9-2-3-11(16(18)19)10(8-9)12(13)17;1-15-4-6-16(7-5-15)9-2-3-11(13)10(8-9)12(14)17;8-4-1-2-6(10(12)13)5(3-4)7(9)11;8-4-1-2-6(9(12)13)5(3-4)7(10)11;1-5-3-2-4-5/h2-8H,9-12H2,1H3;2-8,13H,9-12H2,1H3,(H,20,21,24);2-3,8H,4-7H2,1H3,(H2,13,17);2-3,8H,4-7,13H2,1H3,(H2,14,17);1-3H,(H2,9,11);1-3H,(H,10,11);.
What are the key properties of 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide?
2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide has a molecular weight of 1657.57 g/mol, XLogP of 8.99, 13 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methylpiperazin-1-yl)benzamide;4,5-dichloro-6-(4-methylpiperazin-1-yl)-2-phenylquinazoline;5-fluoro-2-nitrobenzamide;5-fluoro-2-nitrobenzoic acid;5-(4-methylpiperazin-1-yl)-2-nitrobenzamide;6-(4-methylpiperazin-1-yl)-2-phenyl-3H-quinazolin-4-one;trioxathietane 4-oxide is sourced from PubChem (CID 162230005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).