2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

C21H27N3O6S2 — CID 110829506

IUPAC2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc1C(=O)OCC(C)C
InChIInChI=1S/C21H27N3O6S2/c1-14(2)13-30-20(26)19-15(3)23-21(31-19)22-12-18(25)16-5-4-6-17(11-16)32(27,28)24-7-9-29-10-8-24/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,22,23)
InChIKeyPWOKLMXAVHDQIT-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.58
Rot. Bonds9

About 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 110829506) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID110829506
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc1C(=O)OCC(C)C
InChIInChI=1S/C21H27N3O6S2/c1-14(2)13-30-20(26)19-15(3)23-21(31-19)22-12-18(25)16-5-4-6-17(11-16)32(27,28)24-7-9-29-10-8-24/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,22,23)
InChIKeyPWOKLMXAVHDQIT-UHFFFAOYSA-N
XLogP2.58
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828133
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110830186
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829610
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
1-(3-morpholin-4-ylsulfonylphenyl)-2-(1,3-thiazol-2-ylamino)ethanone
CID 110824781
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (CID 110829506) is 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PWOKLMXAVHDQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-14(2)13-30-20(26)19-15(3)23-21(31-19)22-12-18(25)16-5-4-6-17(11-16)32(27,28)24-7-9-29-10-8-24/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110829506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).