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

C16H19F2N5OS — CID 111093343

IUPACN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H19F2N5OS/c17-14(18)24-13-3-1-2-12(10-13)11-21-15(19)22-5-7-23(8-6-22)16-20-4-9-25-16/h1-4,9-10,14H,5-8,11H2,(H2,19,21)
InChIKeyXOGZSLRGCRQDTJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.38
Rot. Bonds5

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

N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111093343) has the molecular formula C16H19F2N5OS and a molecular weight of 367.43 g/mol. Its IUPAC name is N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111093343
Molecular FormulaC16H19F2N5OS
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC NameN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H19F2N5OS/c17-14(18)24-13-3-1-2-12(10-13)11-21-15(19)22-5-7-23(8-6-22)16-20-4-9-25-16/h1-4,9-10,14H,5-8,11H2,(H2,19,21)
InChIKeyXOGZSLRGCRQDTJ-UHFFFAOYSA-N
XLogP2.38
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051871
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111052269
N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107
N'-[2-(3-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111820409
3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058866
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111817122
N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077709

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111093343) is N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is XOGZSLRGCRQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5OS/c17-14(18)24-13-3-1-2-12(10-13)11-21-15(19)22-5-7-23(8-6-22)16-20-4-9-25-16/h1-4,9-10,14H,5-8,11H2,(H2,19,21).
What are the key properties of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 367.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111093343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).