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

C20H25N3O4S — CID 4997068

IUPACethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C20H25N3O4S/c1-6-27-15(24)11-21-18(26)16-12(2)22-19(28-16)23-17(25)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6,11H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyTVDPTLLQPUIUPR-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.29
Rot. Bonds6

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

ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate (PubChem CID 4997068) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
PubChem CID4997068
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C20H25N3O4S/c1-6-27-15(24)11-21-18(26)16-12(2)22-19(28-16)23-17(25)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6,11H2,1-5H3,(H,21,26)(H,22,23,25)
InChIKeyTVDPTLLQPUIUPR-UHFFFAOYSA-N
XLogP3.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate (CID 4997068) is ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
The InChIKey is TVDPTLLQPUIUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-6-27-15(24)11-21-18(26)16-12(2)22-19(28-16)23-17(25)13-7-9-14(10-8-13)20(3,4)5/h7-10H,6,11H2,1-5H3,(H,21,26)(H,22,23,25).
What are the key properties of ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate?
ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate has a molecular weight of 403.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-tert-butylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 4997068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).