4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide

C22H25N5OS — CID 111184794

IUPAC4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1csc(-c2ccccc2)n1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H25N5OS/c1-23-22(24-15-18-16-29-21(25-18)17-7-3-2-4-8-17)27-13-11-26(12-14-27)19-9-5-6-10-20(19)28/h2-10,16,28H,11-15H2,1H3,(H,23,24)
InChIKeyXVXDLCKVVSGJLQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.41
Rot. Bonds4

About 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide

4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111184794) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111184794
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1csc(-c2ccccc2)n1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H25N5OS/c1-23-22(24-15-18-16-29-21(25-18)17-7-3-2-4-8-17)27-13-11-26(12-14-27)19-9-5-6-10-20(19)28/h2-10,16,28H,11-15H2,1H3,(H,23,24)
InChIKeyXVXDLCKVVSGJLQ-UHFFFAOYSA-N
XLogP3.41
TPSA63.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

4-(2-hydroxyphenyl)-N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184883
4-(2-hydroxyphenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185443
N'-methyl-4-phenoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427074
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
4-(2-hydroxyphenyl)-N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185555
4-(2-hydroxyphenyl)-N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111184400
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185647
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184436
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 111185010
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide (CID 111184794) is 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1csc(-c2ccccc2)n1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is XVXDLCKVVSGJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-23-22(24-15-18-16-29-21(25-18)17-7-3-2-4-8-17)27-13-11-26(12-14-27)19-9-5-6-10-20(19)28/h2-10,16,28H,11-15H2,1H3,(H,23,24).
What are the key properties of 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide?
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 407.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).