N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H27N3O4S2 — CID 89034768

IUPACN-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESC/C=C\C(=C/c1sc(NC(C)=O)nc1C)c1cccc(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C22H27N3O4S2/c1-4-6-17(14-21-15(2)23-22(30-21)24-16(3)26)18-7-5-8-20(13-18)31(28,29)25-11-9-19(27)10-12-25/h4-8,13-14,19,27H,9-12H2,1-3H3,(H,23,24,26)/b6-4-,17-14+
InChIKeyQVXPXSJVPSHKPJ-DXDNVFLHSA-N
MW461.61 g/mol
LogP3.67
Rot. Bonds6

About N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 89034768) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID89034768
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESC/C=C\C(=C/c1sc(NC(C)=O)nc1C)c1cccc(S(=O)(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C22H27N3O4S2/c1-4-6-17(14-21-15(2)23-22(30-21)24-16(3)26)18-7-5-8-20(13-18)31(28,29)25-11-9-19(27)10-12-25/h4-8,13-14,19,27H,9-12H2,1-3H3,(H,23,24,26)/b6-4-,17-14+
InChIKeyQVXPXSJVPSHKPJ-DXDNVFLHSA-N
XLogP3.67
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
N-[5-[5-(4-hydroxypiperidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11998799
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 31527634
1-(benzenesulfonyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6498125
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
methyl 4-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383301
N-[5-[5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11998681
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 89034768) is N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide is C/C=C\C(=C/c1sc(NC(C)=O)nc1C)c1cccc(S(=O)(=O)N2CCC(O)CC2)c1.
What is the InChIKey of N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is QVXPXSJVPSHKPJ-DXDNVFLHSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-6-17(14-21-15(2)23-22(30-21)24-16(3)26)18-7-5-8-20(13-18)31(28,29)25-11-9-19(27)10-12-25/h4-8,13-14,19,27H,9-12H2,1-3H3,(H,23,24,26)/b6-4-,17-14+.
What are the key properties of N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1E,3Z)-2-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]penta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 89034768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).