ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C21H27N3O4S — CID 55343953

IUPACethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C21H27N3O4S/c1-6-28-19(27)17-13(2)23-20(29-17)24-16(25)11-12-22-18(26)14-7-9-15(10-8-14)21(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyJPSONWYDYJGKPK-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55343953) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55343953
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C21H27N3O4S/c1-6-28-19(27)17-13(2)23-20(29-17)24-16(25)11-12-22-18(26)14-7-9-15(10-8-14)21(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,22,26)(H,23,24,25)
InChIKeyJPSONWYDYJGKPK-UHFFFAOYSA-N
XLogP3.68
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974460
ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974581
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
CID 4997068
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 4-methyl-2-[[2-[(4-morpholin-4-ylbenzoyl)amino]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 90655326
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55343953) is ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JPSONWYDYJGKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-6-28-19(27)17-13(2)23-20(29-17)24-16(25)11-12-22-18(26)14-7-9-15(10-8-14)21(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55343953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).