4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide

C24H25N7O2S2 — CID 16662370

IUPAC4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide
SMILESNc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCNCC5)cc4)nc3)cc2s1
InChIInChI=1S/C24H25N7O2S2/c25-23-30-21-8-3-16(13-22(21)34-23)1-2-17-14-27-24(28-15-17)29-18-4-6-20(7-5-18)35(32,33)31-19-9-11-26-12-10-19/h1-8,13-15,19,26,31H,9-12H2,(H2,25,30)(H,27,28,29)/b2-1+
InChIKeyVMGRQHXAPCMYAE-OWOJBTEDSA-N
MW507.65 g/mol
LogP3.61
Rot. Bonds7

About 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide

4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 16662370) has the molecular formula C24H25N7O2S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID16662370
Molecular FormulaC24H25N7O2S2
Molecular Weight507.65 g/mol
Exact Mass507.15
IUPAC Name4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide
SMILESNc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCNCC5)cc4)nc3)cc2s1
InChIInChI=1S/C24H25N7O2S2/c25-23-30-21-8-3-16(13-22(21)34-23)1-2-17-14-27-24(28-15-17)29-18-4-6-20(7-5-18)35(32,33)31-19-9-11-26-12-10-19/h1-8,13-15,19,26,31H,9-12H2,(H2,25,30)(H,27,28,29)/b2-1+
InChIKeyVMGRQHXAPCMYAE-OWOJBTEDSA-N
XLogP3.61
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide (CID 16662370) is 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide is Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)NC5CCNCC5)cc4)nc3)cc2s1.
What is the InChIKey of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is VMGRQHXAPCMYAE-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H25N7O2S2/c25-23-30-21-8-3-16(13-22(21)34-23)1-2-17-14-27-24(28-15-17)29-18-4-6-20(7-5-18)35(32,33)31-19-9-11-26-12-10-19/h1-8,13-15,19,26,31H,9-12H2,(H2,25,30)(H,27,28,29)/b2-1+.
What are the key properties of 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide?
4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 507.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 16662370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).