N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide

C21H30N4OS — CID 109427277

IUPACN-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-13-7-10-20-24-17(2)16-27-20)25-14-11-19(12-15-25)26-18-8-5-4-6-9-18/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,22,23)
InChIKeyJZTHTTKTSSCRLF-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.89
Rot. Bonds7

About N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide

N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427277) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427277
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(23-13-7-10-20-24-17(2)16-27-20)25-14-11-19(12-15-25)26-18-8-5-4-6-9-18/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,22,23)
InChIKeyJZTHTTKTSSCRLF-UHFFFAOYSA-N
XLogP3.89
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.89
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-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426744
N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723572
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
CID 111731999
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
N-ethyl-4-phenoxy-N'-(2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 109426946
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427272
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide (CID 109427277) is N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\CCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is JZTHTTKTSSCRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(23-13-7-10-20-24-17(2)16-27-20)25-14-11-19(12-15-25)26-18-8-5-4-6-9-18/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide?
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 386.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).