N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

C22H31N5S — CID 111218883

IUPACN'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc(C)cs1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H31N5S/c1-19-18-28-21(25-19)11-6-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-20-8-4-3-5-9-20/h3-5,7-10,18H,6,11-17H2,1-2H3,(H,23,24)/b10-7+
InChIKeyLBYYWNKPEOZLQW-JXMROGBWSA-N
MW397.59 g/mol
LogP3.29
Rot. Bonds7

About N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (PubChem CID 111218883) has the molecular formula C22H31N5S and a molecular weight of 397.59 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
PubChem CID111218883
Molecular FormulaC22H31N5S
Molecular Weight397.59 g/mol
Exact Mass397.23
IUPAC NameN'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc(C)cs1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H31N5S/c1-19-18-28-21(25-19)11-6-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-20-8-4-3-5-9-20/h3-5,7-10,18H,6,11-17H2,1-2H3,(H,23,24)/b10-7+
InChIKeyLBYYWNKPEOZLQW-JXMROGBWSA-N
XLogP3.29
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide
CID 111218597
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335
N',4-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111212148
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
4-(2-fluorophenyl)-N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111148764
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426744
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379296
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111291252

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (CID 111218883) is N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is C/N=C(\NCCCc1nc(C)cs1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The InChIKey is LBYYWNKPEOZLQW-JXMROGBWSA-N. The full InChI is InChI=1S/C22H31N5S/c1-19-18-28-21(25-19)11-6-12-24-22(23-2)27-16-14-26(15-17-27)13-7-10-20-8-4-3-5-9-20/h3-5,7-10,18H,6,11-17H2,1-2H3,(H,23,24)/b10-7+.
What are the key properties of N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide has a molecular weight of 397.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111218883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).