2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C28H36Cl2FN7O3S — CID 66880996

IUPAC2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2nc(C(N)=O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C28H34FN7O3S.2ClH/c1-4-31-9-10-36(24-8-6-19(11-18(24)2)28-33-23(17-40-28)27(30)39)26(38)14-32-13-25(37)34(3)35-15-20-5-7-22(29)12-21(20)16-35;;/h5-8,11-12,17,31-32H,4,9-10,13-16H2,1-3H3,(H2,30,39);2*1H
InChIKeyHBBHTETVNSJXEI-UHFFFAOYSA-N
MW640.61 g/mol
LogP3.12
Rot. Bonds12

About 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 66880996) has the molecular formula C28H36Cl2FN7O3S and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID66880996
Molecular FormulaC28H36Cl2FN7O3S
Molecular Weight640.61 g/mol
Exact Mass639.20
IUPAC Name2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2nc(C(N)=O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C28H34FN7O3S.2ClH/c1-4-31-9-10-36(24-8-6-19(11-18(24)2)28-33-23(17-40-28)27(30)39)26(38)14-32-13-25(37)34(3)35-15-20-5-7-22(29)12-21(20)16-35;;/h5-8,11-12,17,31-32H,4,9-10,13-16H2,1-3H3,(H2,30,39);2*1H
InChIKeyHBBHTETVNSJXEI-UHFFFAOYSA-N
XLogP3.12
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 66880996) is 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2nc(C(N)=O)cs2)cc1C.Cl.Cl.
What is the InChIKey of 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is HBBHTETVNSJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3S.2ClH/c1-4-31-9-10-36(24-8-6-19(11-18(24)2)28-33-23(17-40-28)27(30)39)26(38)14-32-13-25(37)34(3)35-15-20-5-7-22(29)12-21(20)16-35;;/h5-8,11-12,17,31-32H,4,9-10,13-16H2,1-3H3,(H2,30,39);2*1H.
What are the key properties of 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 640.61 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylamino)ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-3-methylphenyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 66880996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).