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

C21H27N3O5S2 — CID 110827995

IUPAC2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C21H27N3O5S2/c1-14(2)13-29-20(26)19-15(3)23-21(30-19)22-12-18(25)16-6-8-17(9-7-16)31(27,28)24-10-4-5-11-24/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,23)
InChIKeyKARHNARJOZTNBM-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.34
Rot. Bonds9

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

2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 110827995) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID110827995
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C(=O)OCC(C)C
InChIInChI=1S/C21H27N3O5S2/c1-14(2)13-29-20(26)19-15(3)23-21(30-19)22-12-18(25)16-6-8-17(9-7-16)31(27,28)24-10-4-5-11-24/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,23)
InChIKeyKARHNARJOZTNBM-UHFFFAOYSA-N
XLogP3.34
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828133
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 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110830186
ethyl 5-acetyl-4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]thiophene-3-carboxylate
CID 110827982
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43037181
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate (CID 110827995) is 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KARHNARJOZTNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-14(2)13-29-20(26)19-15(3)23-21(30-19)22-12-18(25)16-6-8-17(9-7-16)31(27,28)24-10-4-5-11-24/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,23).
What are the key properties of 2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 3.34, 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-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110827995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).