N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide

C13H19N7O2S — CID 11067703

IUPACN-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2nc(CNC(C)=O)no2)cs1
InChIInChI=1S/C13H19N7O2S/c1-3-4-5-15-12(14)19-13-17-9(7-23-13)11-18-10(20-22-11)6-16-8(2)21/h7H,3-6H2,1-2H3,(H,16,21)(H3,14,15,17,19)
InChIKeyGAZJHDHTGXBTAM-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.36
Rot. Bonds7

About N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide

N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide (PubChem CID 11067703) has the molecular formula C13H19N7O2S and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
PubChem CID11067703
Molecular FormulaC13H19N7O2S
Molecular Weight337.41 g/mol
Exact Mass337.13
IUPAC NameN-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2nc(CNC(C)=O)no2)cs1
InChIInChI=1S/C13H19N7O2S/c1-3-4-5-15-12(14)19-13-17-9(7-23-13)11-18-10(20-22-11)6-16-8(2)21/h7H,3-6H2,1-2H3,(H,16,21)(H3,14,15,17,19)
InChIKeyGAZJHDHTGXBTAM-UHFFFAOYSA-N
XLogP1.36
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide (CID 11067703) is N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide is CCCC/N=C(\N)Nc1nc(-c2nc(CNC(C)=O)no2)cs1.
What is the InChIKey of N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide?
The InChIKey is GAZJHDHTGXBTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2S/c1-3-4-5-15-12(14)19-13-17-9(7-23-13)11-18-10(20-22-11)6-16-8(2)21/h7H,3-6H2,1-2H3,(H,16,21)(H3,14,15,17,19).
What are the key properties of N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide?
N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide has a molecular weight of 337.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide is sourced from PubChem (CID 11067703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).