2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane

C69H81N11O4S2 — CID 158029236

IUPAC2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane
SMILESCC.CC.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C33H35N5O2S.C32H34N6O2S.2C2H6/c1-33(2,3)37-18-16-36(17-19-37)27-13-11-23(12-14-27)25-9-10-26-22-38(31(40)28(26)21-25)29(24-7-5-4-6-8-24)30(39)35-32-34-15-20-41-32;1-32(2,3)37-16-14-36(15-17-37)27-12-11-24(20-34-27)23-9-10-25-21-38(30(40)26(25)19-23)28(22-7-5-4-6-8-22)29(39)35-31-33-13-18-41-31;2*1-2/h4-15,20-21,29H,16-19,22H2,1-3H3,(H,34,35,39);4-13,18-20,28H,14-17,21H2,1-3H3,(H,33,35,39);2*1-2H3
InChIKeyFGZDHDFZCOZZBI-UHFFFAOYSA-N
MW1192.61 g/mol
LogP13.58
Rot. Bonds12

About 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane

2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane (PubChem CID 158029236) has the molecular formula C69H81N11O4S2 and a molecular weight of 1192.61 g/mol. Its IUPAC name is 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane.

Molecular Properties

Compound Name2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane
PubChem CID158029236
Molecular FormulaC69H81N11O4S2
Molecular Weight1192.61 g/mol
Exact Mass1191.59
IUPAC Name2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane
SMILESCC.CC.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C33H35N5O2S.C32H34N6O2S.2C2H6/c1-33(2,3)37-18-16-36(17-19-37)27-13-11-23(12-14-27)25-9-10-26-22-38(31(40)28(26)21-25)29(24-7-5-4-6-8-24)30(39)35-32-34-15-20-41-32;1-32(2,3)37-16-14-36(15-17-37)27-12-11-24(20-34-27)23-9-10-25-21-38(30(40)26(25)19-23)28(22-7-5-4-6-8-22)29(39)35-31-33-13-18-41-31;2*1-2/h4-15,20-21,29H,16-19,22H2,1-3H3,(H,34,35,39);4-13,18-20,28H,14-17,21H2,1-3H3,(H,33,35,39);2*1-2H3
InChIKeyFGZDHDFZCOZZBI-UHFFFAOYSA-N
XLogP13.58
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.61
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane with MolForge

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Related Compounds

2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351555
2-[5-[6-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 132020463
2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351534
2-(3-fluorophenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168274105
3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 172449682
2-(3-fluorophenyl)-2-(6-(4-(1-methylpiperidin-4-yl)phenyl)-1-oxo-1,3-dihydro-2H-pyrrolo-[3,4-c]pyridin-2-yl)-N-(thiazol-2-yl)acetamide
CID 155415167
2-(3-fluorophenyl)-2-(2-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(thiazol-2-yl)acetamide
CID 166041914
2-(3-fluorophenyl)-2-(6-(4-(4-methylpiperazin-1-yl)phenyl)-1-oxo-1,3-dihydro-2H-pyrrolo-[3,4-c]pyridin-2-yl)-N-(thiazol-2-yl)acetamide
CID 166041921
2-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 87980590
tert-butyl 4-[3-fluoro-4-[3-oxo-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate
CID 124173770
2-(5-fluoro-2-methylphenyl)-2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 124173774
(2R)-2-[5-(2-fluoro-4-piperazin-1-ylphenyl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 124173845

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane?
The IUPAC name of 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane (CID 158029236) is 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane.
What is the SMILES notation for 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane?
The canonical SMILES for 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane is CC.CC.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.
What is the InChIKey of 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane?
The InChIKey is FGZDHDFZCOZZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2S.C32H34N6O2S.2C2H6/c1-33(2,3)37-18-16-36(17-19-37)27-13-11-23(12-14-27)25-9-10-26-22-38(31(40)28(26)21-25)29(24-7-5-4-6-8-24)30(39)35-32-34-15-20-41-32;1-32(2,3)37-16-14-36(15-17-37)27-12-11-24(20-34-27)23-9-10-25-21-38(30(40)26(25)19-23)28(22-7-5-4-6-8-22)29(39)35-31-33-13-18-41-31;2*1-2/h4-15,20-21,29H,16-19,22H2,1-3H3,(H,34,35,39);4-13,18-20,28H,14-17,21H2,1-3H3,(H,33,35,39);2*1-2H3.
What are the key properties of 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane?
2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane has a molecular weight of 1192.61 g/mol, XLogP of 13.58, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[5-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;ethane is sourced from PubChem (CID 158029236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).