N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C22H30IN5O2S — CID 110033680

IUPACN,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NCC1CC(=O)N(C)C1c1ccccc1.I
InChIInChI=1S/C22H29N5O2S.HI/c1-26(2)20(29)15-25-22(24-14-18-10-7-11-30-18)23-13-17-12-19(28)27(3)21(17)16-8-5-4-6-9-16;/h4-11,17,21H,12-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPURSMUGPCMWZPO-UHFFFAOYSA-N
MW555.49 g/mol
LogP2.71
Rot. Bonds7

About N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110033680) has the molecular formula C22H30IN5O2S and a molecular weight of 555.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110033680
Molecular FormulaC22H30IN5O2S
Molecular Weight555.49 g/mol
Exact Mass555.12
IUPAC NameN,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)NCC1CC(=O)N(C)C1c1ccccc1.I
InChIInChI=1S/C22H29N5O2S.HI/c1-26(2)20(29)15-25-22(24-14-18-10-7-11-30-18)23-13-17-12-19(28)27(3)21(17)16-8-5-4-6-9-16;/h4-11,17,21H,12-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyPURSMUGPCMWZPO-UHFFFAOYSA-N
XLogP2.71
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 52.71
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

N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110036140
2-[[ethylamino-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035158
N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(propylamino)methylidene]amino]acetamide
CID 110035637
2-[[(2-methoxyethylamino)-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036139
2-[[N'-benzyl-N-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036609
N,N-dimethyl-2-[[[[2-(4-methylphenyl)oxan-3-yl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111620271
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110034368

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110033680) is N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NCC1CC(=O)N(C)C1c1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is PURSMUGPCMWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S.HI/c1-26(2)20(29)15-25-22(24-14-18-10-7-11-30-18)23-13-17-12-19(28)27(3)21(17)16-8-5-4-6-9-16;/h4-11,17,21H,12-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 555.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).