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

C12H20N6O2S — CID 116670168

IUPACN-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1sc(N2CCNCC2)nc1N
InChIInChI=1S/C12H20N6O2S/c1-8(19)15-2-3-16-11(20)9-10(13)17-12(21-9)18-6-4-14-5-7-18/h14H,2-7,13H2,1H3,(H,15,19)(H,16,20)
InChIKeyHESMEUXKPLDURA-UHFFFAOYSA-N
MW312.40 g/mol
LogP-1.00
Rot. Bonds5

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

N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 116670168) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
PubChem CID116670168
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC NameN-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1sc(N2CCNCC2)nc1N
InChIInChI=1S/C12H20N6O2S/c1-8(19)15-2-3-16-11(20)9-10(13)17-12(21-9)18-6-4-14-5-7-18/h14H,2-7,13H2,1H3,(H,15,19)(H,16,20)
InChIKeyHESMEUXKPLDURA-UHFFFAOYSA-N
XLogP-1.00
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-piperazin-1-yl-N-(2-sulfamoylethyl)-1,3-thiazole-5-carboxamide
CID 116670151
4-amino-2-piperazin-1-yl-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 106434169
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116671747
4-amino-N-(2-methylpentan-2-yl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116672779
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-[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-(1-ethylsulfanylpropan-2-yl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116673565
4-amino-N-(3-hydroxypropyl)-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 116665451
4-amino-N-(2-propan-2-yloxyethyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673372
4-amino-N-pent-3-ynyl-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 116673390

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 116670168) is N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is CC(=O)NCCNC(=O)c1sc(N2CCNCC2)nc1N.
What is the InChIKey of N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is HESMEUXKPLDURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-8(19)15-2-3-16-11(20)9-10(13)17-12(21-9)18-6-4-14-5-7-18/h14H,2-7,13H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?
N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 312.40 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-amino-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116670168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).