(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H20N2O3S2 — CID 46818773

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H20N2O3S2/c1-13(2)17(22-18(23)16-9-6-10-26-16)20(24)25-11-15-12-27-19(21-15)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,22,23)
InChIKeyFUHPVFFHPBNUFG-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.37
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46818773) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46818773
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H20N2O3S2/c1-13(2)17(22-18(23)16-9-6-10-26-16)20(24)25-11-15-12-27-19(21-15)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,22,23)
InChIKeyFUHPVFFHPBNUFG-UHFFFAOYSA-N
XLogP4.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
CID 31276749
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 5310230
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 40862194
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 78723328
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7891021
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308
4-methyl-N-[3-methyl-1-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]butan-2-yl]benzamide
CID 78833218
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46818773) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)C(NC(=O)c1cccs1)C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is FUHPVFFHPBNUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13(2)17(22-18(23)16-9-6-10-26-16)20(24)25-11-15-12-27-19(21-15)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,22,23).
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 400.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46818773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).