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

C18H25N5O2S — CID 111079475

IUPACN'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(OCCC/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C18H25N5O2S/c1-24-15-3-5-16(6-4-15)25-13-2-7-20-17(19)22-9-11-23(12-10-22)18-21-8-14-26-18/h3-6,8,14H,2,7,9-13H2,1H3,(H2,19,20)
InChIKeyJCTXITRQEDZSBT-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.06
Rot. Bonds7

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

N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111079475) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111079475
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCOc1ccc(OCCC/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C18H25N5O2S/c1-24-15-3-5-16(6-4-15)25-13-2-7-20-17(19)22-9-11-23(12-10-22)18-21-8-14-26-18/h3-6,8,14H,2,7,9-13H2,1H3,(H2,19,20)
InChIKeyJCTXITRQEDZSBT-UHFFFAOYSA-N
XLogP2.06
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111089021
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[2-(3-fluorophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111057966
N'-[3-(1-phenylethoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111035771
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554
N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111081338
N'-[2-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111030107

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111079475) is N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is COc1ccc(OCCC/N=C(\N)N2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is JCTXITRQEDZSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-24-15-3-5-16(6-4-15)25-13-2-7-20-17(19)22-9-11-23(12-10-22)18-21-8-14-26-18/h3-6,8,14H,2,7,9-13H2,1H3,(H2,19,20).
What are the key properties of N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 375.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111079475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).