4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide

C13H21N5OS2 — CID 106434169

IUPAC4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
SMILESC=CCSCCNC(=O)c1sc(N2CCNCC2)nc1N
InChIInChI=1S/C13H21N5OS2/c1-2-8-20-9-5-16-12(19)10-11(14)17-13(21-10)18-6-3-15-4-7-18/h2,15H,1,3-9,14H2,(H,16,19)
InChIKeyARRPOIQEBPSIGS-UHFFFAOYSA-N
MW327.48 g/mol
LogP0.78
Rot. Bonds7

About 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide

4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 106434169) has the molecular formula C13H21N5OS2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
PubChem CID106434169
Molecular FormulaC13H21N5OS2
Molecular Weight327.48 g/mol
Exact Mass327.12
IUPAC Name4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
SMILESC=CCSCCNC(=O)c1sc(N2CCNCC2)nc1N
InChIInChI=1S/C13H21N5OS2/c1-2-8-20-9-5-16-12(19)10-11(14)17-13(21-10)18-6-3-15-4-7-18/h2,15H,1,3-9,14H2,(H,16,19)
InChIKeyARRPOIQEBPSIGS-UHFFFAOYSA-N
XLogP0.78
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116670168
4-amino-2-piperazin-1-yl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 116670151
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116671747
4-amino-N-(1-ethylsulfanylpropan-2-yl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116673565
4-amino-2-piperazin-1-yl-N-(thiolan-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 107299087
4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116668857
4-amino-N-methyl-N-pent-4-enyl-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116673968
2-amino-4-methyl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 104872441
4-amino-N-[1-(hydroxymethyl)cyclopropyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116673985
4-amino-N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116668889
4-amino-N-(2-methylpentan-2-yl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116672779
4-amino-N-(3-hydroxypropyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116665451

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide (CID 106434169) is 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide is C=CCSCCNC(=O)c1sc(N2CCNCC2)nc1N.
What is the InChIKey of 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ARRPOIQEBPSIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS2/c1-2-8-20-9-5-16-12(19)10-11(14)17-13(21-10)18-6-3-15-4-7-18/h2,15H,1,3-9,14H2,(H,16,19).
What are the key properties of 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 327.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 106434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).