ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate

C12H19N3O2S — CID 103384598

IUPACethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCCC1CC1
InChIInChI=1S/C12H19N3O2S/c1-2-17-12(16)9-10(13)15-18-11(9)14-7-3-4-8-5-6-8/h8,14H,2-7H2,1H3,(H2,13,15)
InChIKeyRHQOZMMDEMWMIP-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.50
Rot. Bonds7

About ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103384598) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
PubChem CID103384598
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCCC1CC1
InChIInChI=1S/C12H19N3O2S/c1-2-17-12(16)9-10(13)15-18-11(9)14-7-3-4-8-5-6-8/h8,14H,2-7H2,1H3,(H2,13,15)
InChIKeyRHQOZMMDEMWMIP-UHFFFAOYSA-N
XLogP2.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-(3-cyclopentylpropylamino)-1,2-thiazole-4-carboxylate
CID 106015648
ethyl 3-amino-5-[2-(3-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103381310
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
CID 103383128
ethyl 3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103379244
5-N-(3-cyclopropylpropyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365719
ethyl 3-amino-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383041
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
ethyl 5-(cyclopropylmethylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375895
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
methyl 3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate (CID 103384598) is ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCCCC1CC1.
What is the InChIKey of ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is RHQOZMMDEMWMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-17-12(16)9-10(13)15-18-11(9)14-7-3-4-8-5-6-8/h8,14H,2-7H2,1H3,(H2,13,15).
What are the key properties of ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103384598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).