2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H30N6OS — CID 111861396

IUPAC2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1cc(C)n(CCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)n1
InChIInChI=1S/C19H30N6OS/c1-15-13-16(2)25(23-15)11-6-9-20-19(22-14-18(26)24(3)4)21-10-8-17-7-5-12-27-17/h5,7,12-13H,6,8-11,14H2,1-4H3,(H2,20,21,22)
InChIKeyOKCZUURTCOVLMU-UHFFFAOYSA-N
MW390.56 g/mol
LogP1.82
Rot. Bonds9

About 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111861396) has the molecular formula C19H30N6OS and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111861396
Molecular FormulaC19H30N6OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1cc(C)n(CCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)n1
InChIInChI=1S/C19H30N6OS/c1-15-13-16(2)25(23-15)11-6-9-20-19(22-14-18(26)24(3)4)21-10-8-17-7-5-12-27-17/h5,7,12-13H,6,8-11,14H2,1-4H3,(H2,20,21,22)
InChIKeyOKCZUURTCOVLMU-UHFFFAOYSA-N
XLogP1.82
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111279499
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861023
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111514168
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111514114
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111280527
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111861396) is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is Cc1cc(C)n(CCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)n1.
What is the InChIKey of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OKCZUURTCOVLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6OS/c1-15-13-16(2)25(23-15)11-6-9-20-19(22-14-18(26)24(3)4)21-10-8-17-7-5-12-27-17/h5,7,12-13H,6,8-11,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 390.56 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111861396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).