2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate

C22H29N3O5S2 — CID 110828133

IUPAC2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C22H29N3O5S2/c1-15(2)14-30-21(27)20-16(3)24-22(31-20)23-13-19(26)17-7-9-18(10-8-17)32(28,29)25-11-5-4-6-12-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,24)
InChIKeyZDNLOQAAJVMXBJ-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.73
Rot. Bonds9

About 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 110828133) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID110828133
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C22H29N3O5S2/c1-15(2)14-30-21(27)20-16(3)24-22(31-20)23-13-19(26)17-7-9-18(10-8-17)32(28,29)25-11-5-4-6-12-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,24)
InChIKeyZDNLOQAAJVMXBJ-UHFFFAOYSA-N
XLogP3.73
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110829506
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828049
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110830186
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate (CID 110828133) is 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZDNLOQAAJVMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-15(2)14-30-21(27)20-16(3)24-22(31-20)23-13-19(26)17-7-9-18(10-8-17)32(28,29)25-11-5-4-6-12-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,24).
What are the key properties of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110828133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).