2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C17H30N6O2S — CID 111519401

IUPAC2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCc1cnc(CN/C(=N\C)N2CCN(CC(=O)NCCOC)CC2)s1
InChIInChI=1S/C17H30N6O2S/c1-4-14-11-20-16(26-14)12-21-17(18-2)23-8-6-22(7-9-23)13-15(24)19-5-10-25-3/h11H,4-10,12-13H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyAFFFYVYSTOULRH-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.16
Rot. Bonds8

About 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 111519401) has the molecular formula C17H30N6O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID111519401
Molecular FormulaC17H30N6O2S
Molecular Weight382.53 g/mol
Exact Mass382.22
IUPAC Name2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCCc1cnc(CN/C(=N\C)N2CCN(CC(=O)NCCOC)CC2)s1
InChIInChI=1S/C17H30N6O2S/c1-4-14-11-20-16(26-14)12-21-17(18-2)23-8-6-22(7-9-23)13-15(24)19-5-10-25-3/h11H,4-10,12-13H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyAFFFYVYSTOULRH-UHFFFAOYSA-N
XLogP0.16
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 111519401) is 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is CCc1cnc(CN/C(=N\C)N2CCN(CC(=O)NCCOC)CC2)s1.
What is the InChIKey of 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is AFFFYVYSTOULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2S/c1-4-14-11-20-16(26-14)12-21-17(18-2)23-8-6-22(7-9-23)13-15(24)19-5-10-25-3/h11H,4-10,12-13H2,1-3H3,(H,18,21)(H,19,24).
What are the key properties of 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 382.53 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).