methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate

C13H20N2O3S — CID 114098755

IUPACmethyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCOCC2CC2)nc1C
InChIInChI=1S/C13H20N2O3S/c1-9-11(12(16)17-2)19-13(15-9)14-6-3-7-18-8-10-4-5-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOZPXWNLULANEDT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.47
Rot. Bonds8

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

methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 114098755) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID114098755
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCOCC2CC2)nc1C
InChIInChI=1S/C13H20N2O3S/c1-9-11(12(16)17-2)19-13(15-9)14-6-3-7-18-8-10-4-5-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyOZPXWNLULANEDT-UHFFFAOYSA-N
XLogP2.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 114098755) is methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCOCC2CC2)nc1C.
What is the InChIKey of methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OZPXWNLULANEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-11(12(16)17-2)19-13(15-9)14-6-3-7-18-8-10-4-5-10/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyclopropylmethoxy)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114098755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).