N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C18H25N5OS — CID 111034985

IUPACN'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C)cc1CC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H25N5OS/c1-14-3-4-16(24-2)15(13-14)5-6-20-17(19)22-8-10-23(11-9-22)18-21-7-12-25-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H2,19,20)
InChIKeyLSIGEWCUPKUDJM-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.14
Rot. Bonds5

About N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111034985) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111034985
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(C)cc1CC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H25N5OS/c1-14-3-4-16(24-2)15(13-14)5-6-20-17(19)22-8-10-23(11-9-22)18-21-7-12-25-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H2,19,20)
InChIKeyLSIGEWCUPKUDJM-UHFFFAOYSA-N
XLogP2.14
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-[(2,3-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045872
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111034985) is N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is COc1ccc(C)cc1CC/N=C(\N)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is LSIGEWCUPKUDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-3-4-16(24-2)15(13-14)5-6-20-17(19)22-8-10-23(11-9-22)18-21-7-12-25-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H2,19,20).
What are the key properties of N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 359.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111034985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).