N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C22H30N6O2S — CID 111083767

IUPACN'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCC1CN(C(=O)c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cc2)CC(C)O1
InChIInChI=1S/C22H30N6O2S/c1-16-14-28(15-17(2)30-16)20(29)19-5-3-18(4-6-19)13-25-21(23)26-8-10-27(11-9-26)22-24-7-12-31-22/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H2,23,25)
InChIKeyLNBOLUNNTWKORT-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.03
Rot. Bonds4

About N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111083767) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111083767
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCC1CN(C(=O)c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cc2)CC(C)O1
InChIInChI=1S/C22H30N6O2S/c1-16-14-28(15-17(2)30-16)20(29)19-5-3-18(4-6-19)13-25-21(23)26-8-10-27(11-9-26)22-24-7-12-31-22/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H2,23,25)
InChIKeyLNBOLUNNTWKORT-UHFFFAOYSA-N
XLogP2.03
TPSA87.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111049160
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
CID 111048544
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
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide
CID 111070846
N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111049345
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111024568
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
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,1-diethylguanidine
CID 111083721

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111083767) is N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CC1CN(C(=O)c2ccc(C/N=C(\N)N3CCN(c4nccs4)CC3)cc2)CC(C)O1.
What is the InChIKey of N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is LNBOLUNNTWKORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16-14-28(15-17(2)30-16)20(29)19-5-3-18(4-6-19)13-25-21(23)26-8-10-27(11-9-26)22-24-7-12-31-22/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H2,23,25).
What are the key properties of N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 442.59 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111083767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).