N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C21H31IN6OS — CID 110041551

IUPACN,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1cccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCc3cccs3)CC2)n1.I
InChIInChI=1S/C21H30N6OS.HI/c1-16-6-4-8-19(24-16)27-11-9-17(10-12-27)25-21(23-15-20(28)26(2)3)22-14-18-7-5-13-29-18;/h4-8,13,17H,9-12,14-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyBLHSFMKXZHTFBR-UHFFFAOYSA-N
MW542.49 g/mol
LogP2.86
Rot. Bonds6

About N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110041551) has the molecular formula C21H31IN6OS and a molecular weight of 542.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110041551
Molecular FormulaC21H31IN6OS
Molecular Weight542.49 g/mol
Exact Mass542.13
IUPAC NameN,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1cccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCc3cccs3)CC2)n1.I
InChIInChI=1S/C21H30N6OS.HI/c1-16-6-4-8-19(24-16)27-11-9-17(10-12-27)25-21(23-15-20(28)26(2)3)22-14-18-7-5-13-29-18;/h4-8,13,17H,9-12,14-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyBLHSFMKXZHTFBR-UHFFFAOYSA-N
XLogP2.86
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 52.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046734

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110041551) is N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is Cc1cccc(N2CCC(N/C(=N/CC(=O)N(C)C)NCc3cccs3)CC2)n1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is BLHSFMKXZHTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS.HI/c1-16-6-4-8-19(24-16)27-11-9-17(10-12-27)25-21(23-15-20(28)26(2)3)22-14-18-7-5-13-29-18;/h4-8,13,17H,9-12,14-15H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110041551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).