4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide

C26H30ClN7O3S — CID 58116972

IUPAC4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5cc(O)cc(Cl)c5)c34)C2)CC1
InChIInChI=1S/C26H30ClN7O3S/c1-31(2)26(37)33-10-8-32(9-11-33)6-3-4-22(36)34-7-5-20-21(15-34)38-25-23(20)24(28-16-29-25)30-18-12-17(27)13-19(35)14-18/h3-4,12-14,16,35H,5-11,15H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyHOZFSDISYNHEDV-ONEGZZNKSA-N
MW556.09 g/mol
LogP3.53
Rot. Bonds5

About 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide

4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 58116972) has the molecular formula C26H30ClN7O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID58116972
Molecular FormulaC26H30ClN7O3S
Molecular Weight556.09 g/mol
Exact Mass555.18
IUPAC Name4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5cc(O)cc(Cl)c5)c34)C2)CC1
InChIInChI=1S/C26H30ClN7O3S/c1-31(2)26(37)33-10-8-32(9-11-33)6-3-4-22(36)34-7-5-20-21(15-34)38-25-23(20)24(28-16-29-25)30-18-12-17(27)13-19(35)14-18/h3-4,12-14,16,35H,5-11,15H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyHOZFSDISYNHEDV-ONEGZZNKSA-N
XLogP3.53
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
CID 66849934
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
CID 123229669
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-thiomorpholin-4-ylbut-2-en-1-one
CID 66877709
(E)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70806936
ethyl 2-[4-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 123336651
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-cyclopentylpiperazin-1-yl)but-2-en-1-one
CID 123872766
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one
CID 59586963
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
CID 59587028
4-(dimethylamino)-1-[3-(4-fluoro-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 66877500

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide (CID 58116972) is 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5cc(O)cc(Cl)c5)c34)C2)CC1.
What is the InChIKey of 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is HOZFSDISYNHEDV-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H30ClN7O3S/c1-31(2)26(37)33-10-8-32(9-11-33)6-3-4-22(36)34-7-5-20-21(15-34)38-25-23(20)24(28-16-29-25)30-18-12-17(27)13-19(35)14-18/h3-4,12-14,16,35H,5-11,15H2,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 556.09 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 58116972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).