2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H28IN5OS — CID 111545746

IUPAC2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCc1cnc(CN/C(=N\CC(=O)N(C)C)NC(C)c2ccccc2)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-16-11-20-17(26-16)12-21-19(22-13-18(25)24(3)4)23-14(2)15-9-7-6-8-10-15;/h6-11,14H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyPWPKSRRSEATYAY-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.21
Rot. Bonds7

About 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545746) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545746
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC Name2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCc1cnc(CN/C(=N\CC(=O)N(C)C)NC(C)c2ccccc2)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-5-16-11-20-17(26-16)12-21-19(22-13-18(25)24(3)4)23-14(2)15-9-7-6-8-10-15;/h6-11,14H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyPWPKSRRSEATYAY-UHFFFAOYSA-N
XLogP3.21
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.21
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-phenylethylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110047819
2-[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517398
2-[[(furan-2-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491389
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515992
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545746) is 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCc1cnc(CN/C(=N\CC(=O)N(C)C)NC(C)c2ccccc2)s1.I.
What is the InChIKey of 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PWPKSRRSEATYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-5-16-11-20-17(26-16)12-21-19(22-13-18(25)24(3)4)23-14(2)15-9-7-6-8-10-15;/h6-11,14H,5,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-ethyl-1,3-thiazol-2-yl)methylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).