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

C17H23N5OS — CID 111534178

IUPAC4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(C(=O)NC)cc2)s1
InChIInChI=1S/C17H23N5OS/c1-4-14-10-20-15(24-14)11-22-17(19-3)21-9-12-5-7-13(8-6-12)16(23)18-2/h5-8,10H,4,9,11H2,1-3H3,(H,18,23)(H2,19,21,22)
InChIKeyRRJKMKQWZPVOSC-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.93
Rot. Bonds6

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

4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111534178) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111534178
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(C(=O)NC)cc2)s1
InChIInChI=1S/C17H23N5OS/c1-4-14-10-20-15(24-14)11-22-17(19-3)21-9-12-5-7-13(8-6-12)16(23)18-2/h5-8,10H,4,9,11H2,1-3H3,(H,18,23)(H2,19,21,22)
InChIKeyRRJKMKQWZPVOSC-UHFFFAOYSA-N
XLogP1.93
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
N-butyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111533089
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534442
N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111535136
N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111534371
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111534202
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111535007
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111534178) is 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is CCc1cnc(CN/C(=N\C)NCc2ccc(C(=O)NC)cc2)s1.
What is the InChIKey of 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is RRJKMKQWZPVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-4-14-10-20-15(24-14)11-22-17(19-3)21-9-12-5-7-13(8-6-12)16(23)18-2/h5-8,10H,4,9,11H2,1-3H3,(H,18,23)(H2,19,21,22).
What are the key properties of 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 345.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).