N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

C18H24ClN5OS — CID 111534700

IUPACN-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESCCc1cnc(CN/C(=N\C)NCCCC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H24ClN5OS/c1-3-15-11-22-17(26-15)12-23-18(20-2)21-10-4-5-16(25)24-14-8-6-13(19)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,25)(H2,20,21,23)
InChIKeyMAHQSLUMIBJKQY-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.44
Rot. Bonds8

About N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (PubChem CID 111534700) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
PubChem CID111534700
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC NameN-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESCCc1cnc(CN/C(=N\C)NCCCC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H24ClN5OS/c1-3-15-11-22-17(26-15)12-23-18(20-2)21-10-4-5-16(25)24-14-8-6-13(19)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,25)(H2,20,21,23)
InChIKeyMAHQSLUMIBJKQY-UHFFFAOYSA-N
XLogP3.44
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[3-(4-chlorophenyl)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535974
N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111532303
N-(4-chlorophenyl)-4-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111945195
3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111535305
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118
N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111534604
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111534562
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702
N-(4-chlorophenyl)-4-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110990862
1-[(2,4-dichlorophenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512167
N-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111533574

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (CID 111534700) is N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is CCc1cnc(CN/C(=N\C)NCCCC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The InChIKey is MAHQSLUMIBJKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-3-15-11-22-17(26-15)12-23-18(20-2)21-10-4-5-16(25)24-14-8-6-13(19)7-9-14/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,25)(H2,20,21,23).
What are the key properties of N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide has a molecular weight of 393.94 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111534700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).