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

C21H30N4OS — CID 109426744

IUPACN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H30N4OS/c1-17-16-27-20(24-17)10-6-7-13-23-21(22-2)25-14-11-19(12-15-25)26-18-8-4-3-5-9-18/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H,22,23)
InChIKeyKSWJARJHSPTZED-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.89
Rot. Bonds7

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

N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426744) has the molecular formula C21H30N4OS and a molecular weight of 386.56 g/mol. Its IUPAC name is N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426744
Molecular FormulaC21H30N4OS
Molecular Weight386.56 g/mol
Exact Mass386.21
IUPAC NameN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H30N4OS/c1-17-16-27-20(24-17)10-6-7-13-23-21(22-2)25-14-11-19(12-15-25)26-18-8-4-3-5-9-18/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H,22,23)
InChIKeyKSWJARJHSPTZED-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 ≤ 500386.56
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-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277
4-ethoxy-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111960671
N',4-dimethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111212148
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448337
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
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-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111264058
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427485
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442890

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide (CID 109426744) is N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCCCCc1nc(C)cs1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is KSWJARJHSPTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-17-16-27-20(24-17)10-6-7-13-23-21(22-2)25-14-11-19(12-15-25)26-18-8-4-3-5-9-18/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 386.56 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'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).