ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

C14H18N6O3S2 — CID 23775402

IUPACethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C14H18N6O3S2/c1-2-23-12(22)5-8-7-25-13(17-8)20-11(21)3-4-24-14-18-9(15)6-10(16)19-14/h6-7H,2-5H2,1H3,(H,17,20,21)(H4,15,16,18,19)
InChIKeyTXXAPASYWCCANU-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.32
Rot. Bonds8

About ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 23775402) has the molecular formula C14H18N6O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID23775402
Molecular FormulaC14H18N6O3S2
Molecular Weight382.47 g/mol
Exact Mass382.09
IUPAC Nameethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C14H18N6O3S2/c1-2-23-12(22)5-8-7-25-13(17-8)20-11(21)3-4-24-14-18-9(15)6-10(16)19-14/h6-7H,2-5H2,1H3,(H,17,20,21)(H4,15,16,18,19)
InChIKeyTXXAPASYWCCANU-UHFFFAOYSA-N
XLogP1.32
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 23775402) is ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCSc2nc(N)cc(N)n2)n1.
What is the InChIKey of ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is TXXAPASYWCCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S2/c1-2-23-12(22)5-8-7-25-13(17-8)20-11(21)3-4-24-14-18-9(15)6-10(16)19-14/h6-7H,2-5H2,1H3,(H,17,20,21)(H4,15,16,18,19).
What are the key properties of ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 382.47 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 23775402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).