2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H35IN6O2S — CID 110047673

IUPAC2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nc(CCN/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)sc1C.I
InChIInChI=1S/C19H34N6O2S.HI/c1-15-16(2)28-17(23-15)6-8-21-19(22-14-18(26)24(3)4)20-7-5-9-25-10-12-27-13-11-25;/h5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBPTFWOBYCHNUII-UHFFFAOYSA-N
MW538.50 g/mol
LogP1.27
Rot. Bonds9

About 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047673) has the molecular formula C19H35IN6O2S and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047673
Molecular FormulaC19H35IN6O2S
Molecular Weight538.50 g/mol
Exact Mass538.16
IUPAC Name2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nc(CCN/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)sc1C.I
InChIInChI=1S/C19H34N6O2S.HI/c1-15-16(2)28-17(23-15)6-8-21-19(22-14-18(26)24(3)4)20-7-5-9-25-10-12-27-13-11-25;/h5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBPTFWOBYCHNUII-UHFFFAOYSA-N
XLogP1.27
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047686
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047728
2-[[(cyclopentylamino)-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047675
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111315577
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110047721
2-[[[2-(1H-indol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036343
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047673) is 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1nc(CCN/C(=N\CC(=O)N(C)C)NCCCN2CCOCC2)sc1C.I.
What is the InChIKey of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BPTFWOBYCHNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2S.HI/c1-15-16(2)28-17(23-15)6-8-21-19(22-14-18(26)24(3)4)20-7-5-9-25-10-12-27-13-11-25;/h5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).