N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine

C17H22N2OS — CID 82436086

IUPACN-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1sc(Cc2ccccc2)nc1C1CC1
InChIInChI=1S/C17H22N2OS/c1-20-10-9-18-12-15-17(14-7-8-14)19-16(21-15)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3
InChIKeyZTKJPQJQTMNHOC-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.35
Rot. Bonds8

About N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine

N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine (PubChem CID 82436086) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
PubChem CID82436086
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1sc(Cc2ccccc2)nc1C1CC1
InChIInChI=1S/C17H22N2OS/c1-20-10-9-18-12-15-17(14-7-8-14)19-16(21-15)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3
InChIKeyZTKJPQJQTMNHOC-UHFFFAOYSA-N
XLogP3.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-cyclopropyl-2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 82437446
N-[[4-cyclopropyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114367162
N-[[4-cyclopropyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 114367103
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetic acid
CID 82436091
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetonitrile
CID 82436090
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)propan-2-amine
CID 82436095
1-[4-cyclopropyl-2-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366991
N-[[4-cyclopropyl-2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114367802
4-cyclopropyl-2-[(2-methoxyethylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 114358688
1-[4-cyclopropyl-2-(phenoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82436409
N-[(2-benzyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 82433773
[4-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82436143

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine (CID 82436086) is N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine is COCCNCc1sc(Cc2ccccc2)nc1C1CC1.
What is the InChIKey of N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine?
The InChIKey is ZTKJPQJQTMNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-20-10-9-18-12-15-17(14-7-8-14)19-16(21-15)11-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3.
What are the key properties of N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine?
N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine has a molecular weight of 302.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 82436086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).