ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate

C13H23N3O2S — CID 106044654

IUPACethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCN(C)C(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-5-18-12(17)11-9-19-13(15-11)14-7-6-8-16(4)10(2)3/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeySVDXQTSRITWTJL-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.46
Rot. Bonds8

About ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106044654) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
PubChem CID106044654
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCCN(C)C(C)C)n1
InChIInChI=1S/C13H23N3O2S/c1-5-18-12(17)11-9-19-13(15-11)14-7-6-8-16(4)10(2)3/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeySVDXQTSRITWTJL-UHFFFAOYSA-N
XLogP2.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.46
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

ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 114136482
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
ethyl 2-[[3-(methylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 80568319
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]-1,3-thiazole-4-carboxylate
CID 80569352
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-[(1-propan-2-ylcyclopropyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114114672
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106411484
methyl 4-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carboxylate
CID 106044634
ethyl 2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80569631
methyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106006432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate (CID 106044654) is ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCCN(C)C(C)C)n1.
What is the InChIKey of ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is SVDXQTSRITWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-18-12(17)11-9-19-13(15-11)14-7-6-8-16(4)10(2)3/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 285.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106044654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).