N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C19H24F3N5OS — CID 110049064

IUPACN,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)N(C)CCc1nccs1
InChIInChI=1S/C19H24F3N5OS/c1-26(2)17(28)13-25-18(27(3)9-7-16-23-8-10-29-16)24-12-14-5-4-6-15(11-14)19(20,21)22/h4-6,8,10-11H,7,9,12-13H2,1-3H3,(H,24,25)
InChIKeyXQFADPAKPKLCQG-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.87
Rot. Bonds7

About N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 110049064) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID110049064
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC NameN,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)N(C)CCc1nccs1
InChIInChI=1S/C19H24F3N5OS/c1-26(2)17(28)13-25-18(27(3)9-7-16-23-8-10-29-16)24-12-14-5-4-6-15(11-14)19(20,21)22/h4-6,8,10-11H,7,9,12-13H2,1-3H3,(H,24,25)
InChIKeyXQFADPAKPKLCQG-UHFFFAOYSA-N
XLogP2.87
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
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,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110043843
N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110049796
2-[[N-(furan-2-ylmethyl)-N-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037865
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
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
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863183
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 110049064) is N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)N(C)CCc1nccs1.
What is the InChIKey of N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is XQFADPAKPKLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-26(2)17(28)13-25-18(27(3)9-7-16-23-8-10-29-16)24-12-14-5-4-6-15(11-14)19(20,21)22/h4-6,8,10-11H,7,9,12-13H2,1-3H3,(H,24,25).
What are the key properties of N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 427.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110049064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).