ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate

C17H21N3O3S — CID 86815396

IUPACethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
SMILESCCOC(=O)C(C)C(C)NC(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22)
InChIKeyPQKILNDSSCIVHA-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate

ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate (PubChem CID 86815396) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
PubChem CID86815396
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
SMILESCCOC(=O)C(C)C(C)NC(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22)
InChIKeyPQKILNDSSCIVHA-UHFFFAOYSA-N
XLogP3.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
CID 99783909
1-(5-phenyl-1,3-thiazol-2-yl)-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 78874563
3-methyl-5-oxo-5-[(5-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 155962659
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
4-ethoxy-N-(5-phenyl-1,3-thiazol-2-yl)butanamide
CID 94124993
1-butyl-1-ethyl-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 78874574
2-[4-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-propan-2-ylacetamide
CID 48769108
(2S)-2-amino-4-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119720429
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
2-(cyclopropylmethylamino)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 119720410
N-cyclopropyl-2-[4-[1-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]ethyl]phenoxy]acetamide
CID 78892954
3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The IUPAC name of ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate (CID 86815396) is ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate.
What is the SMILES notation for ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The canonical SMILES for ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate is CCOC(=O)C(C)C(C)NC(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The InChIKey is PQKILNDSSCIVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22).
What are the key properties of ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate has a molecular weight of 347.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate is sourced from PubChem (CID 86815396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).