2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C18H25N5OS — CID 111796884

IUPAC2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cnc(CCN/C(=N\Cc2ccccc2)NCC(=O)N(C)C)s1
InChIInChI=1S/C18H25N5OS/c1-14-11-20-16(25-14)9-10-19-18(22-13-17(24)23(2)3)21-12-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)
InChIKeyMUEKAOSGQRIPBC-UHFFFAOYSA-N
MW359.50 g/mol
LogP1.82
Rot. Bonds7

About 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111796884) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111796884
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cnc(CCN/C(=N\Cc2ccccc2)NCC(=O)N(C)C)s1
InChIInChI=1S/C18H25N5OS/c1-14-11-20-16(25-14)9-10-19-18(22-13-17(24)23(2)3)21-12-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22)
InChIKeyMUEKAOSGQRIPBC-UHFFFAOYSA-N
XLogP1.82
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 111796857
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[ethylamino-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796881
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047683
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111796884) is 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1cnc(CCN/C(=N\Cc2ccccc2)NCC(=O)N(C)C)s1.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is MUEKAOSGQRIPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-11-20-16(25-14)9-10-19-18(22-13-17(24)23(2)3)21-12-15-7-5-4-6-8-15/h4-8,11H,9-10,12-13H2,1-3H3,(H2,19,21,22).
What are the key properties of 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 359.50 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111796884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).