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

C27H25N3O3S2 — CID 46882171

IUPACN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H25N3O3S2/c1-20-25(34-27(29-20)22-11-8-17-28-19-22)26(31)30-23(15-14-21-9-4-2-5-10-21)16-18-35(32,33)24-12-6-3-7-13-24/h2-13,16-19,23H,14-15H2,1H3,(H,30,31)/b18-16+/t23-/m0/s1
InChIKeyINLPLNTVEWQQRU-NGIFANIDSA-N
MW503.65 g/mol
LogP5.23
Rot. Bonds9

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

N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 46882171) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID46882171
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H25N3O3S2/c1-20-25(34-27(29-20)22-11-8-17-28-19-22)26(31)30-23(15-14-21-9-4-2-5-10-21)16-18-35(32,33)24-12-6-3-7-13-24/h2-13,16-19,23H,14-15H2,1H3,(H,30,31)/b18-16+/t23-/m0/s1
InChIKeyINLPLNTVEWQQRU-NGIFANIDSA-N
XLogP5.23
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 46882171) is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-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-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccnc2)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-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is INLPLNTVEWQQRU-NGIFANIDSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-20-25(34-27(29-20)22-11-8-17-28-19-22)26(31)30-23(15-14-21-9-4-2-5-10-21)16-18-35(32,33)24-12-6-3-7-13-24/h2-13,16-19,23H,14-15H2,1H3,(H,30,31)/b18-16+/t23-/m0/s1.
What are the key properties of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46882171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).