2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C22H30FN5OS — CID 110041282

IUPAC2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C22H30FN5OS/c1-27(2)21(29)15-25-22(24-11-10-20-9-5-13-30-20)26-18-7-4-12-28(16-18)19-8-3-6-17(23)14-19/h3,5-6,8-9,13-14,18H,4,7,10-12,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyLWMRXIMOLGWZIT-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.72
Rot. Bonds7

About 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041282) has the molecular formula C22H30FN5OS and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110041282
Molecular FormulaC22H30FN5OS
Molecular Weight431.58 g/mol
Exact Mass431.22
IUPAC Name2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C22H30FN5OS/c1-27(2)21(29)15-25-22(24-11-10-20-9-5-13-30-20)26-18-7-4-12-28(16-18)19-8-3-6-17(23)14-19/h3,5-6,8-9,13-14,18H,4,7,10-12,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyLWMRXIMOLGWZIT-UHFFFAOYSA-N
XLogP2.72
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.72
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

N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047329
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[[[1-(3-methoxyphenyl)piperidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041319
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040221
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039633
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 110048374
2-[[N-[1-(3-fluorophenyl)piperidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041265
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110041282) is 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CCCN(c2cccc(F)c2)C1.
What is the InChIKey of 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LWMRXIMOLGWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5OS/c1-27(2)21(29)15-25-22(24-11-10-20-9-5-13-30-20)26-18-7-4-12-28(16-18)19-8-3-6-17(23)14-19/h3,5-6,8-9,13-14,18H,4,7,10-12,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 431.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-fluorophenyl)piperidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).