N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine

C16H22N2OS2 — CID 64627916

IUPACN-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nccs1)c1cc(C)ccc1OC
InChIInChI=1S/C16H22N2OS2/c1-4-7-17-14(11-21-16-18-8-9-20-16)13-10-12(2)5-6-15(13)19-3/h5-6,8-10,14,17H,4,7,11H2,1-3H3
InChIKeyLPWGBNPBDOFZBY-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.29
Rot. Bonds8

About N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine

N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 64627916) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
PubChem CID64627916
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1nccs1)c1cc(C)ccc1OC
InChIInChI=1S/C16H22N2OS2/c1-4-7-17-14(11-21-16-18-8-9-20-16)13-10-12(2)5-6-15(13)19-3/h5-6,8-10,14,17H,4,7,11H2,1-3H3
InChIKeyLPWGBNPBDOFZBY-UHFFFAOYSA-N
XLogP4.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
CID 64626706
1-(2,5-dimethoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 64628304
1-(2-methoxy-5-methylphenyl)-N-propyloctan-1-amine
CID 43626415
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 64648413
4-methoxy-1-(2-methoxy-5-methylphenyl)-3-methyl-N-propylbutan-1-amine
CID 105144070
1-(2-methoxy-5-methylphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115850153
N-[(2-methoxy-5-methylphenyl)-(2-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106755261
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585048
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64619425
N-[(2-methoxyphenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61330443
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64649606
N-[1-(2,4-dimethylphenyl)-2-pyridin-2-ylsulfanylethyl]propan-1-amine
CID 64647741

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine (CID 64627916) is N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1nccs1)c1cc(C)ccc1OC.
What is the InChIKey of N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is LPWGBNPBDOFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-4-7-17-14(11-21-16-18-8-9-20-16)13-10-12(2)5-6-15(13)19-3/h5-6,8-10,14,17H,4,7,11H2,1-3H3.
What are the key properties of N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 322.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64627916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).