N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C19H27N5OS — CID 111800348

IUPACN'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1C
InChIInChI=1S/C19H27N5OS/c1-3-16(25-17-7-5-4-6-15(17)2)14-22-18(20)23-9-11-24(12-10-23)19-21-8-13-26-19/h4-8,13,16H,3,9-12,14H2,1-2H3,(H2,20,22)
InChIKeyULWUWCLJZVPALU-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.75
Rot. Bonds6

About N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111800348) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111800348
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1C
InChIInChI=1S/C19H27N5OS/c1-3-16(25-17-7-5-4-6-15(17)2)14-22-18(20)23-9-11-24(12-10-23)19-21-8-13-26-19/h4-8,13,16H,3,9-12,14H2,1-2H3,(H2,20,22)
InChIKeyULWUWCLJZVPALU-UHFFFAOYSA-N
XLogP2.75
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.75
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-fluorophenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111752691
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[2-(2-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820606
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111820409
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111800348) is N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CCC(C/N=C(\N)N1CCN(c2nccs2)CC1)Oc1ccccc1C.
What is the InChIKey of N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is ULWUWCLJZVPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-3-16(25-17-7-5-4-6-15(17)2)14-22-18(20)23-9-11-24(12-10-23)19-21-8-13-26-19/h4-8,13,16H,3,9-12,14H2,1-2H3,(H2,20,22).
What are the key properties of N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 373.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methylphenoxy)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111800348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).