N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

C21H31N5OS2 — CID 111860202

IUPACN,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H31N5OS2/c1-25(2)20(27)16-24-21(22-10-9-17-7-5-13-28-17)23-15-18(19-8-6-14-29-19)26-11-3-4-12-26/h5-8,13-14,18H,3-4,9-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyPLMPOMSUCHRKIL-UHFFFAOYSA-N
MW433.65 g/mol
LogP2.81
Rot. Bonds9

About N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide (PubChem CID 111860202) has the molecular formula C21H31N5OS2 and a molecular weight of 433.65 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
PubChem CID111860202
Molecular FormulaC21H31N5OS2
Molecular Weight433.65 g/mol
Exact Mass433.20
IUPAC NameN,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H31N5OS2/c1-25(2)20(27)16-24-21(22-10-9-17-7-5-13-28-17)23-15-18(19-8-6-14-29-19)26-11-3-4-12-26/h5-8,13-14,18H,3-4,9-12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyPLMPOMSUCHRKIL-UHFFFAOYSA-N
XLogP2.81
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[(cyclopentylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841624
N,N-dimethyl-2-[[pyrrolidin-1-yl-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111492931
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[(butan-2-ylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111545467
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111323468
N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111323467
N,N-dimethyl-2-[[[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]acetamide
CID 110033391
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide (CID 111860202) is N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
The InChIKey is PLMPOMSUCHRKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS2/c1-25(2)20(27)16-24-21(22-10-9-17-7-5-13-28-17)23-15-18(19-8-6-14-29-19)26-11-3-4-12-26/h5-8,13-14,18H,3-4,9-12,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide has a molecular weight of 433.65 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111860202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).