2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H30IN5O2S — CID 119133316

IUPAC2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC(C)c2cccs2)CC1.I
InChIInChI=1S/C18H29N5O2S.HI/c1-13(16-6-5-11-26-16)20-18(19-12-17(25)22(3)4)21-15-7-9-23(10-8-15)14(2)24;/h5-6,11,13,15H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyBWFBGIQRBKQTTH-UHFFFAOYSA-N
MW507.44 g/mol
LogP2.06
Rot. Bonds5

About 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119133316) has the molecular formula C18H30IN5O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119133316
Molecular FormulaC18H30IN5O2S
Molecular Weight507.44 g/mol
Exact Mass507.12
IUPAC Name2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC(C)c2cccs2)CC1.I
InChIInChI=1S/C18H29N5O2S.HI/c1-13(16-6-5-11-26-16)20-18(19-12-17(25)22(3)4)21-15-7-9-23(10-8-15)14(2)24;/h5-6,11,13,15H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyBWFBGIQRBKQTTH-UHFFFAOYSA-N
XLogP2.06
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
2-[[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119161537
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-4-[[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxamide
CID 83261830
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039633
N,N-dimethyl-2-[[(propan-2-ylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 119139955
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
2-[[(cyclopentylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841624
2-[[[1-(2-chlorophenyl)ethylamino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037834
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119133316) is 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC(C)c2cccs2)CC1.I.
What is the InChIKey of 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BWFBGIQRBKQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S.HI/c1-13(16-6-5-11-26-16)20-18(19-12-17(25)22(3)4)21-15-7-9-23(10-8-15)14(2)24;/h5-6,11,13,15H,7-10,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-acetylpiperidin-4-yl)amino]-(1-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119133316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).