ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate

C21H26N2O3S — CID 23627645

IUPACethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCC2)sc1NC(=O)C(CC)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-3-16(14-10-6-5-7-11-14)18(24)23-20-17(21(25)26-4-2)22-19(27-20)15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,23,24)
InChIKeyNAKWVUOUDNSLOO-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.11
Rot. Bonds7

About ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate

ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate (PubChem CID 23627645) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate
PubChem CID23627645
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCC2)sc1NC(=O)C(CC)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-3-16(14-10-6-5-7-11-14)18(24)23-20-17(21(25)26-4-2)22-19(27-20)15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,23,24)
InChIKeyNAKWVUOUDNSLOO-UHFFFAOYSA-N
XLogP5.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl (6R)-6-phenyl-2-[[(2S)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92771986
ethyl 6-ethyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5187622
ethyl 2-[[(2S)-2-phenylbutanoyl]amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92770061
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
ethyl 5-bromo-2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 155124766
N-cycloheptyl-2-phenylbutanamide
CID 2890971
methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219248
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate (CID 23627645) is ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CCCC2)sc1NC(=O)C(CC)c1ccccc1.
What is the InChIKey of ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NAKWVUOUDNSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-16(14-10-6-5-7-11-14)18(24)23-20-17(21(25)26-4-2)22-19(27-20)15-12-8-9-13-15/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopentyl-5-(2-phenylbutanoylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 23627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).