N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C20H29N7OS — CID 111049160

IUPACN'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCC1CN(c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cn2)CC(C)O1
InChIInChI=1S/C20H29N7OS/c1-15-13-27(14-16(2)28-15)18-4-3-17(11-23-18)12-24-19(21)25-6-8-26(9-7-25)20-22-5-10-29-20/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3,(H2,21,24)
InChIKeyDRFKFESYWLPDRU-UHFFFAOYSA-N
MW415.57 g/mol
LogP1.79
Rot. Bonds4

About N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111049160) has the molecular formula C20H29N7OS and a molecular weight of 415.57 g/mol. Its IUPAC name is N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111049160
Molecular FormulaC20H29N7OS
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC NameN'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCC1CN(c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cn2)CC(C)O1
InChIInChI=1S/C20H29N7OS/c1-15-13-27(14-16(2)28-15)18-4-3-17(11-23-18)12-24-19(21)25-6-8-26(9-7-25)20-22-5-10-29-20/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3,(H2,21,24)
InChIKeyDRFKFESYWLPDRU-UHFFFAOYSA-N
XLogP1.79
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111049345
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111083767
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111050076
N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118397
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051251
5-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]furan-2-carboxamide
CID 111601304
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111024568

Frequently Asked Questions

What is the IUPAC name of N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111049160) is N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CC1CN(c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cn2)CC(C)O1.
What is the InChIKey of N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is DRFKFESYWLPDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7OS/c1-15-13-27(14-16(2)28-15)18-4-3-17(11-23-18)12-24-19(21)25-6-8-26(9-7-25)20-22-5-10-29-20/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3,(H2,21,24).
What are the key properties of N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 415.57 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).