N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

C26H24N4O3S2 — CID 46882172

IUPACN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C26H24N4O3S2/c1-19-24(34-26(29-19)23-18-27-15-16-28-23)25(31)30-21(13-12-20-8-4-2-5-9-20)14-17-35(32,33)22-10-6-3-7-11-22/h2-11,14-18,21H,12-13H2,1H3,(H,30,31)/b17-14+/t21-/m0/s1
InChIKeyZJQRCBHYKYNYON-UEBLJOKOSA-N
MW504.64 g/mol
LogP4.63
Rot. Bonds9

About N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 46882172) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID46882172
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C26H24N4O3S2/c1-19-24(34-26(29-19)23-18-27-15-16-28-23)25(31)30-21(13-12-20-8-4-2-5-9-20)14-17-35(32,33)22-10-6-3-7-11-22/h2-11,14-18,21H,12-13H2,1H3,(H,30,31)/b17-14+/t21-/m0/s1
InChIKeyZJQRCBHYKYNYON-UEBLJOKOSA-N
XLogP4.63
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (CID 46882172) is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is ZJQRCBHYKYNYON-UEBLJOKOSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-19-24(34-26(29-19)23-18-27-15-16-28-23)25(31)30-21(13-12-20-8-4-2-5-9-20)14-17-35(32,33)22-10-6-3-7-11-22/h2-11,14-18,21H,12-13H2,1H3,(H,30,31)/b17-14+/t21-/m0/s1.
What are the key properties of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46882172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).