methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate

C14H23N3O3S — CID 106697306

IUPACmethyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate
SMILESCCCN(CCN(C)C)c1nc(C(=O)OC)c(C(C)=O)s1
InChIInChI=1S/C14H23N3O3S/c1-6-7-17(9-8-16(3)4)14-15-11(13(19)20-5)12(21-14)10(2)18/h6-9H2,1-5H3
InChIKeyXMJILBKDNNQNFL-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.91
Rot. Bonds8

About methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106697306) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate
PubChem CID106697306
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate
SMILESCCCN(CCN(C)C)c1nc(C(=O)OC)c(C(C)=O)s1
InChIInChI=1S/C14H23N3O3S/c1-6-7-17(9-8-16(3)4)14-15-11(13(19)20-5)12(21-14)10(2)18/h6-9H2,1-5H3
InChIKeyXMJILBKDNNQNFL-UHFFFAOYSA-N
XLogP1.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-2-[3-(dimethylamino)propyl-ethylamino]-1,3-thiazole-4-carboxylate
CID 106698193
methyl 5-acetyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
CID 106697133
5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697143
methyl 5-acetyl-2-[methyl(oxolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697962
methyl 5-acetyl-2-[methyl-(2-methyloxolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697961
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
CID 106696519
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
ethyl 5-acetyl-2-[methyl(2-methylbutyl)amino]-1,3-thiazole-4-carboxylate
CID 107377239
1-[2-[cyclopropylmethyl(propyl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750125
methyl N-[2-(dimethylamino)ethyl]-N-propylcarbamate
CID 115612493
1-[2-[ethyl(2-methoxyethyl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750809

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate (CID 106697306) is methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate is CCCN(CCN(C)C)c1nc(C(=O)OC)c(C(C)=O)s1.
What is the InChIKey of methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is XMJILBKDNNQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-6-7-17(9-8-16(3)4)14-15-11(13(19)20-5)12(21-14)10(2)18/h6-9H2,1-5H3.
What are the key properties of methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(dimethylamino)ethyl-propylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106697306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).