1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide

C21H28N4O5S2 — CID 84563692

IUPAC1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c1
InChIInChI=1S/C21H28N4O5S2/c1-4-32(29,30)16-7-8-18(26)17(10-16)23-20(28)15-6-5-9-25(11-15)12-19(27)24-21-22-13(2)14(3)31-21/h7-8,10,15,26H,4-6,9,11-12H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyBEXMWLSJHHZHIU-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.55
Rot. Bonds7

About 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide (PubChem CID 84563692) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide
PubChem CID84563692
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC Name1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c1
InChIInChI=1S/C21H28N4O5S2/c1-4-32(29,30)16-7-8-18(26)17(10-16)23-20(28)15-6-5-9-25(11-15)12-19(27)24-21-22-13(2)14(3)31-21/h7-8,10,15,26H,4-6,9,11-12H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyBEXMWLSJHHZHIU-UHFFFAOYSA-N
XLogP2.55
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-hydroxyphenyl)piperidine-3-carboxamide
CID 84563681
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 84563668
N-(2-chlorophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563615
N-(2-bromo-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564176
N-(2,3-dimethylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563614
N-(3-chloro-4-methylphenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84563684
N-(4-chloro-2-nitrophenyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564166
ethyl 2-[[1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84562852
N-(5-chloro-2-pyridinyl)-1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 84564177
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-3-carboxamide
CID 84564183
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 84567078
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(1H-indazol-6-yl)piperidine-3-carboxamide
CID 84564198

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide (CID 84563692) is 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)c1.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide?
The InChIKey is BEXMWLSJHHZHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-4-32(29,30)16-7-8-18(26)17(10-16)23-20(28)15-6-5-9-25(11-15)12-19(27)24-21-22-13(2)14(3)31-21/h7-8,10,15,26H,4-6,9,11-12H2,1-3H3,(H,23,28)(H,22,24,27).
What are the key properties of 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide?
1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 84563692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).