N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

C20H24I2N2O2S — CID 127037375

IUPACN-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCOc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I
InChIInChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H
InChIKeyIXAJVSWYENRSLI-UHFFFAOYSA-N
MW610.30 g/mol
LogP5.23
Rot. Bonds7

About N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide

N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (PubChem CID 127037375) has the molecular formula C20H24I2N2O2S and a molecular weight of 610.30 g/mol. Its IUPAC name is N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
PubChem CID127037375
Molecular FormulaC20H24I2N2O2S
Molecular Weight610.30 g/mol
Exact Mass609.96
IUPAC NameN-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
SMILESCOc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I
InChIInChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H
InChIKeyIXAJVSWYENRSLI-UHFFFAOYSA-N
XLogP5.23
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.30
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11285926
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 11515358
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenyl]methanamine
CID 65340886
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46006889
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The IUPAC name of N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide (CID 127037375) is N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide.
What is the SMILES notation for N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The canonical SMILES for N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I.
What is the InChIKey of N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
The InChIKey is IXAJVSWYENRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H.
What are the key properties of N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide?
N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide has a molecular weight of 610.30 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide is sourced from PubChem (CID 127037375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).