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

C14H25N5O2S — CID 111533493

IUPAC2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCc1cnc(CCN/C(=N/C)NCC(=O)NCCOC)s1
InChIInChI=1S/C14H25N5O2S/c1-4-11-9-18-13(22-11)5-6-17-14(15-2)19-10-12(20)16-7-8-21-3/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19)
InChIKeyCPTTZMVOKUENMA-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.18
Rot. Bonds9

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

2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111533493) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111533493
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCc1cnc(CCN/C(=N/C)NCC(=O)NCCOC)s1
InChIInChI=1S/C14H25N5O2S/c1-4-11-9-18-13(22-11)5-6-17-14(15-2)19-10-12(20)16-7-8-21-3/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19)
InChIKeyCPTTZMVOKUENMA-UHFFFAOYSA-N
XLogP0.18
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111533493) is 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is CCc1cnc(CCN/C(=N/C)NCC(=O)NCCOC)s1.
What is the InChIKey of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is CPTTZMVOKUENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-4-11-9-18-13(22-11)5-6-17-14(15-2)19-10-12(20)16-7-8-21-3/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19).
What are the key properties of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 327.45 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111533493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).