2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

C28H37ClN6O2S — CID 140561504

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ncc(C)s2)cc1C.Cl
InChIInChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-30-26(35)18-33(25-11-10-22(14-20(25)2)28-31-15-21(3)37-28)19-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34;/h6-11,14-15,29H,5,12-13,16-19H2,1-4H3,(H,30,35);1H
InChIKeyRRNADIDSONDPSD-UHFFFAOYSA-N
MW557.16 g/mol
LogP3.77
Rot. Bonds11

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561504) has the molecular formula C28H37ClN6O2S and a molecular weight of 557.16 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
PubChem CID140561504
Molecular FormulaC28H37ClN6O2S
Molecular Weight557.16 g/mol
Exact Mass556.24
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ncc(C)s2)cc1C.Cl
InChIInChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-30-26(35)18-33(25-11-10-22(14-20(25)2)28-31-15-21(3)37-28)19-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34;/h6-11,14-15,29H,5,12-13,16-19H2,1-4H3,(H,30,35);1H
InChIKeyRRNADIDSONDPSD-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (CID 140561504) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ncc(C)s2)cc1C.Cl.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The InChIKey is RRNADIDSONDPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S.ClH/c1-5-29-12-13-30-26(35)18-33(25-11-10-22(14-20(25)2)28-31-15-21(3)37-28)19-27(36)32(4)34-16-23-8-6-7-9-24(23)17-34;/h6-11,14-15,29H,5,12-13,16-19H2,1-4H3,(H,30,35);1H.
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride has a molecular weight of 557.16 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).