1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C21H26N4O3S2 — CID 55952032

IUPAC1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-13-12-29-21(22-13)24-19(27)16-8-10-25(11-9-16)20(28)14(2)30-18-6-4-17(5-7-18)23-15(3)26/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,26)(H,22,24,27)
InChIKeyPMSVYIMMDGQFFJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55952032) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55952032
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-13-12-29-21(22-13)24-19(27)16-8-10-25(11-9-16)20(28)14(2)30-18-6-4-17(5-7-18)23-15(3)26/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,26)(H,22,24,27)
InChIKeyPMSVYIMMDGQFFJ-UHFFFAOYSA-N
XLogP3.77
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31824270
N-[4-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119562177
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
N-(4-acetamidophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31669191
N-[4-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 42974876
4-(cyclopropanecarbonylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361667
4-N-methyl-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 47194180
N-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405559
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251467
N-[4-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119379764
1-(2-bromobenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952652
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55952032) is 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is CC(=O)Nc1ccc(SC(C)C(=O)N2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1.
What is the InChIKey of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is PMSVYIMMDGQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-13-12-29-21(22-13)24-19(27)16-8-10-25(11-9-16)20(28)14(2)30-18-6-4-17(5-7-18)23-15(3)26/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,26)(H,22,24,27).
What are the key properties of 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55952032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).