methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate

C14H23N3O3S — CID 47084639

IUPACmethyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate
SMILESCOC(=O)CCN(CC(=O)Nc1nc(C)cs1)CC(C)C
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-17(6-5-13(19)20-4)8-12(18)16-14-15-11(3)9-21-14/h9-10H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyQLSVMKWIFOSKCX-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.91
Rot. Bonds8

About methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate

methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate (PubChem CID 47084639) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate
PubChem CID47084639
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate
SMILESCOC(=O)CCN(CC(=O)Nc1nc(C)cs1)CC(C)C
InChIInChI=1S/C14H23N3O3S/c1-10(2)7-17(6-5-13(19)20-4)8-12(18)16-14-15-11(3)9-21-14/h9-10H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyQLSVMKWIFOSKCX-UHFFFAOYSA-N
XLogP1.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl (2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 6464413
2-[[2-(1-Piperidinyl)acetyl]amino]-4-carbethoxymethylthiazol e
CID 6468523
2-[[(4-Methyl-2-thiazolyl)amino]-oxomethyl]-1-pyrrolidinecarboxylic acid 2-methylpropyl ester
CID 664827
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 14962264
Ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]thiazol-4-yl]acetate
CID 504130
Ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]thiazol-4-yl]acetate
CID 504141
2-(dimethylamino)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 44565686
2-(4-methylpiperazin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 66573026
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3229599
1-acetyl-N-(4-methylthiazol-2-yl)azetidine-3-carboxamide
CID 71785334
3-(2-methylpropoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45887541
N-(cyclopropylmethyl)-N'-(4-methyl-1,3-thiazol-2-yl)oxamide
CID 72110966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate (CID 47084639) is methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate is COC(=O)CCN(CC(=O)Nc1nc(C)cs1)CC(C)C.
What is the InChIKey of methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate?
The InChIKey is QLSVMKWIFOSKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)7-17(6-5-13(19)20-4)8-12(18)16-14-15-11(3)9-21-14/h9-10H,5-8H2,1-4H3,(H,15,16,18).
What are the key properties of methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate?
methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate has a molecular weight of 313.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 47084639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).