5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C35H36FN5O4S — CID 175134126

IUPAC5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC(C)=C(F)C(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C35H36FN5O4S/c1-18(2)28(36)34(44)41-15-7-8-20(17-41)40-33(43)31-27-26-24(13-14-25(37)30(26)46-31)35(39,32(42)29(27)38)23-12-11-22(16-19(23)3)45-21-9-5-4-6-10-21/h4-6,9-14,16,20,29H,7-8,15,17,37-39H2,1-3H3,(H,40,43)
InChIKeyFPXTZUVKBUEXHY-UHFFFAOYSA-N
MW641.77 g/mol
LogP5.35
Rot. Bonds6

About 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134126) has the molecular formula C35H36FN5O4S and a molecular weight of 641.77 g/mol. Its IUPAC name is 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175134126
Molecular FormulaC35H36FN5O4S
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCC(C)=C(F)C(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C35H36FN5O4S/c1-18(2)28(36)34(44)41-15-7-8-20(17-41)40-33(43)31-27-26-24(13-14-25(37)30(26)46-31)35(39,32(42)29(27)38)23-12-11-22(16-19(23)3)45-21-9-5-4-6-10-21/h4-6,9-14,16,20,29H,7-8,15,17,37-39H2,1-3H3,(H,40,43)
InChIKeyFPXTZUVKBUEXHY-UHFFFAOYSA-N
XLogP5.35
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134126) is 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CC(C)=C(F)C(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is FPXTZUVKBUEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O4S/c1-18(2)28(36)34(44)41-15-7-8-20(17-41)40-33(43)31-27-26-24(13-14-25(37)30(26)46-31)35(39,32(42)29(27)38)23-12-11-22(16-19(23)3)45-21-9-5-4-6-10-21/h4-6,9-14,16,20,29H,7-8,15,17,37-39H2,1-3H3,(H,40,43).
What are the key properties of 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 641.77 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).