ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate

C22H21N3O4S — CID 16566727

IUPACethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)19-18(15-9-5-3-6-10-15)25-22(30-19)24-17(26)13-14-23-20(27)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyKOOPIZNEULXNFU-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.75
Rot. Bonds8

About ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566727) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566727
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)19-18(15-9-5-3-6-10-15)25-22(30-19)24-17(26)13-14-23-20(27)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyKOOPIZNEULXNFU-UHFFFAOYSA-N
XLogP3.75
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 26196521
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
CID 26196562
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343953
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566727) is ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KOOPIZNEULXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-29-21(28)19-18(15-9-5-3-6-10-15)25-22(30-19)24-17(26)13-14-23-20(27)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).