ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate

C13H22N4O3S — CID 103384111

IUPACethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCC(=O)NCC(C)C
InChIInChI=1S/C13H22N4O3S/c1-4-20-13(19)10-11(14)17-21-12(10)15-6-5-9(18)16-7-8(2)3/h8,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyWTANPJGPFPTZGF-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.48
Rot. Bonds8

About ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate (PubChem CID 103384111) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate
PubChem CID103384111
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Nameethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCC(=O)NCC(C)C
InChIInChI=1S/C13H22N4O3S/c1-4-20-13(19)10-11(14)17-21-12(10)15-6-5-9(18)16-7-8(2)3/h8,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyWTANPJGPFPTZGF-UHFFFAOYSA-N
XLogP1.48
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
CID 106174655
ethyl 3-amino-5-[[2-(diethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103384165
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
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
3-amino-5-[[3-(2-methoxyethylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxamide
CID 103384104
ethyl 3-amino-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxylate
CID 103379207
ethyl 3-amino-5-(3-cyclopentylpropylamino)-1,2-thiazole-4-carboxylate
CID 106015648
3-[(3-amino-4-methyl-1,2-thiazol-5-yl)amino]-N-propylpropanamide
CID 103360319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate (CID 103384111) is ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCCC(=O)NCC(C)C.
What is the InChIKey of ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate?
The InChIKey is WTANPJGPFPTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-20-13(19)10-11(14)17-21-12(10)15-6-5-9(18)16-7-8(2)3/h8,15H,4-7H2,1-3H3,(H2,14,17)(H,16,18).
What are the key properties of ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103384111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).