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

C21H36N4O2S — CID 109448337

IUPACN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H36N4O2S/c1-17-16-28-20(24-17)8-3-5-11-23-21(22-2)25-12-9-18(10-13-25)27-15-19-7-4-6-14-26-19/h16,18-19H,3-15H2,1-2H3,(H,22,23)
InChIKeyICAAXJFAZKQEJJ-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.40
Rot. Bonds8

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

N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448337) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448337
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC NameN'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCCCCc1nc(C)cs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H36N4O2S/c1-17-16-28-20(24-17)8-3-5-11-23-21(22-2)25-12-9-18(10-13-25)27-15-19-7-4-6-14-26-19/h16,18-19H,3-15H2,1-2H3,(H,22,23)
InChIKeyICAAXJFAZKQEJJ-UHFFFAOYSA-N
XLogP3.40
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethoxy-N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111960671
N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109449698
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426744
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N'-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448236
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
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
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448337) is N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCCCCc1nc(C)cs1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is ICAAXJFAZKQEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-17-16-28-20(24-17)8-3-5-11-23-21(22-2)25-12-9-18(10-13-25)27-15-19-7-4-6-14-26-19/h16,18-19H,3-15H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 408.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).