methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate

C11H19N3O2S — CID 80571028

IUPACmethyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCCN(C)C)s1
InChIInChI=1S/C11H19N3O2S/c1-14(2)7-5-4-6-12-11-13-8-9(17-11)10(15)16-3/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyHSQSLJIVYRQGIQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.68
Rot. Bonds7

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

methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571028) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571028
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCCN(C)C)s1
InChIInChI=1S/C11H19N3O2S/c1-14(2)7-5-4-6-12-11-13-8-9(17-11)10(15)16-3/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyHSQSLJIVYRQGIQ-UHFFFAOYSA-N
XLogP1.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
CID 80571247
2-N-[4-(dimethylamino)butyl]-1,3-thiazole-2,5-diamine
CID 102768195
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 80571719
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 113405769
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
CID 106006404
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate (CID 80571028) is methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCCCN(C)C)s1.
What is the InChIKey of methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is HSQSLJIVYRQGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-14(2)7-5-4-6-12-11-13-8-9(17-11)10(15)16-3/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 257.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).