N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride

C28H37ClN6O2S — CID 66880258

IUPACN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1ccc(-c2nc(C)cs2)cc1C.Cl
InChIInChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-33(18-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34)26(35)15-30-25-11-10-22(14-20(25)2)28-31-21(3)19-37-28;/h6-11,14,19,29-30H,5,12-13,15-18H2,1-4H3;1H
InChIKeyUQEDMDAWRZATAV-UHFFFAOYSA-N
MW557.16 g/mol
LogP4.09
Rot. Bonds11

About N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride

N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride (PubChem CID 66880258) has the molecular formula C28H37ClN6O2S and a molecular weight of 557.16 g/mol. Its IUPAC name is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride
PubChem CID66880258
Molecular FormulaC28H37ClN6O2S
Molecular Weight557.16 g/mol
Exact Mass556.24
IUPAC NameN-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1ccc(-c2nc(C)cs2)cc1C.Cl
InChIInChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-33(18-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34)26(35)15-30-25-11-10-22(14-20(25)2)28-31-21(3)19-37-28;/h6-11,14,19,29-30H,5,12-13,15-18H2,1-4H3;1H
InChIKeyUQEDMDAWRZATAV-UHFFFAOYSA-N
XLogP4.09
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.16
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride?
The IUPAC name of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride (CID 66880258) is N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride?
The canonical SMILES for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride is CCNCCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1ccc(-c2nc(C)cs2)cc1C.Cl.
What is the InChIKey of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride?
The InChIKey is UQEDMDAWRZATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-33(18-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34)26(35)15-30-25-11-10-22(14-20(25)2)28-31-21(3)19-37-28;/h6-11,14,19,29-30H,5,12-13,15-18H2,1-4H3;1H.
What are the key properties of N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride?
N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride has a molecular weight of 557.16 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-N-[2-(ethylamino)ethyl]-2-[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide;hydrochloride is sourced from PubChem (CID 66880258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).