methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H26N2O3S — CID 4666400

IUPACmethyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(CCC(C)C)C(=O)C2CC2c2ccccc2)n1
InChIInChI=1S/C21H26N2O3S/c1-14(2)9-10-23(12-19-22-18(13-27-19)21(25)26-3)20(24)17-11-16(17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3
InChIKeyKORJIRVRQNLDGE-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.11
Rot. Bonds8

About methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4666400) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4666400
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(CCC(C)C)C(=O)C2CC2c2ccccc2)n1
InChIInChI=1S/C21H26N2O3S/c1-14(2)9-10-23(12-19-22-18(13-27-19)21(25)26-3)20(24)17-11-16(17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3
InChIKeyKORJIRVRQNLDGE-UHFFFAOYSA-N
XLogP4.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3885292
2-[[(2-phenylcyclopropanecarbonyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4031668
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11903387
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7405528
methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685
methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
methyl 2-[[3-phenylprop-2-enoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4666400) is methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(CCC(C)C)C(=O)C2CC2c2ccccc2)n1.
What is the InChIKey of methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KORJIRVRQNLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14(2)9-10-23(12-19-22-18(13-27-19)21(25)26-3)20(24)17-11-16(17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3.
What are the key properties of methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4666400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).