N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

C20H30IN5OS — CID 110050141

IUPACN,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(CN(C)/C(=N\CC(=O)N(C)C)NCCc1ccccc1)c1nccs1.I
InChIInChI=1S/C20H29N5OS.HI/c1-16(19-21-12-13-27-19)15-25(4)20(23-14-18(26)24(2)3)22-11-10-17-8-6-5-7-9-17;/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,22,23);1H
InChIKeyFROPDWSBUFRVAY-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.07
Rot. Bonds8

About N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110050141) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110050141
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC NameN,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(CN(C)/C(=N\CC(=O)N(C)C)NCCc1ccccc1)c1nccs1.I
InChIInChI=1S/C20H29N5OS.HI/c1-16(19-21-12-13-27-19)15-25(4)20(23-14-18(26)24(2)3)22-11-10-17-8-6-5-7-9-17;/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,22,23);1H
InChIKeyFROPDWSBUFRVAY-UHFFFAOYSA-N
XLogP3.07
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050131
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061720
2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061724
2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110032778
2-[[(2-methoxyethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037211
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide
CID 110036291
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061725
4-[3-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-3-oxopropyl]benzoic acid
CID 120550700
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046531
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97350993

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110050141) is N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is CC(CN(C)/C(=N\CC(=O)N(C)C)NCCc1ccccc1)c1nccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is FROPDWSBUFRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-16(19-21-12-13-27-19)15-25(4)20(23-14-18(26)24(2)3)22-11-10-17-8-6-5-7-9-17;/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110050141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).