2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate

C13H21N5O3S — CID 139707661

IUPAC2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCCC/N=C(\N)Nc1nc(C(=O)OCCNC(C)=O)cs1
InChIInChI=1S/C13H21N5O3S/c1-3-4-5-16-12(14)18-13-17-10(8-22-13)11(20)21-7-6-15-9(2)19/h8H,3-7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyDIJMGTQVJLVEDW-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.96
Rot. Bonds8

About 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate

2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 139707661) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID139707661
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCCC/N=C(\N)Nc1nc(C(=O)OCCNC(C)=O)cs1
InChIInChI=1S/C13H21N5O3S/c1-3-4-5-16-12(14)18-13-17-10(8-22-13)11(20)21-7-6-15-9(2)19/h8H,3-7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyDIJMGTQVJLVEDW-UHFFFAOYSA-N
XLogP0.96
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.96
H-Bond Donors ≤ 53
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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Related Compounds

2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658
[2-(2-methoxyethylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605351
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea
CID 67869925
N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide
CID 139707671
1-butyl-3-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]urea
CID 77046976
N-[[6-[2-[[N'-(3-methoxypropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 67870196
N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605170
N-[[5-[2-[[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54534077
2-acetamido-N-[2-(2-hydroxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 55024347
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate (CID 139707661) is 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate is CCCC/N=C(\N)Nc1nc(C(=O)OCCNC(C)=O)cs1.
What is the InChIKey of 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DIJMGTQVJLVEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-3-4-5-16-12(14)18-13-17-10(8-22-13)11(20)21-7-6-15-9(2)19/h8H,3-7H2,1-2H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate?
2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139707661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).