6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C32H30F3N7O3S2 — CID 143457483

IUPAC6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCC1C(C(F)(F)F)=CC=CC1C(=O)Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc3)cc2s1
InChIInChI=1S/C32H30F3N7O3S2/c1-20-25(3-2-4-26(20)32(33,34)35)29(43)41-31-40-27-12-7-21(17-28(27)46-31)5-6-22-18-37-30(38-19-22)39-23-8-10-24(11-9-23)47(44,45)42-15-13-36-14-16-42/h2-12,17-20,25,36H,13-16H2,1H3,(H,37,38,39)(H,40,41,43)/b6-5+
InChIKeyVPWYXWJYBZZHEZ-AATRIKPKSA-N
MW681.77 g/mol
LogP5.84
Rot. Bonds8

About 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 143457483) has the molecular formula C32H30F3N7O3S2 and a molecular weight of 681.77 g/mol. Its IUPAC name is 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID143457483
Molecular FormulaC32H30F3N7O3S2
Molecular Weight681.77 g/mol
Exact Mass681.18
IUPAC Name6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCC1C(C(F)(F)F)=CC=CC1C(=O)Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc3)cc2s1
InChIInChI=1S/C32H30F3N7O3S2/c1-20-25(3-2-4-26(20)32(33,34)35)29(43)41-31-40-27-12-7-21(17-28(27)46-31)5-6-22-18-37-30(38-19-22)39-23-8-10-24(11-9-23)47(44,45)42-15-13-36-14-16-42/h2-12,17-20,25,36H,13-16H2,1H3,(H,37,38,39)(H,40,41,43)/b6-5+
InChIKeyVPWYXWJYBZZHEZ-AATRIKPKSA-N
XLogP5.84
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 143457483) is 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CC1C(C(F)(F)F)=CC=CC1C(=O)Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc3)cc2s1.
What is the InChIKey of 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is VPWYXWJYBZZHEZ-AATRIKPKSA-N. The full InChI is InChI=1S/C32H30F3N7O3S2/c1-20-25(3-2-4-26(20)32(33,34)35)29(43)41-31-40-27-12-7-21(17-28(27)46-31)5-6-22-18-37-30(38-19-22)39-23-8-10-24(11-9-23)47(44,45)42-15-13-36-14-16-42/h2-12,17-20,25,36H,13-16H2,1H3,(H,37,38,39)(H,40,41,43)/b6-5+.
What are the key properties of 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 681.77 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 143457483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).