N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C22H29N5O2S — CID 111037682

IUPACN'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C22H29N5O2S/c23-20(26-8-10-27(11-9-26)21-24-7-14-30-21)25-16-22(5-1-2-6-22)17-3-4-18-19(15-17)29-13-12-28-18/h3-4,7,14-15H,1-2,5-6,8-13,16H2,(H2,23,25)
InChIKeyRBPMQKCHXICFHG-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.86
Rot. Bonds4

About N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111037682) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111037682
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C22H29N5O2S/c23-20(26-8-10-27(11-9-26)21-24-7-14-30-21)25-16-22(5-1-2-6-22)17-3-4-18-19(15-17)29-13-12-28-18/h3-4,7,14-15H,1-2,5-6,8-13,16H2,(H2,23,25)
InChIKeyRBPMQKCHXICFHG-UHFFFAOYSA-N
XLogP2.86
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.86
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'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111081338
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-[(1-piperidin-1-ylcyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027257
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111072065
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069180
N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823278
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111037682) is N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CC1(c2ccc3c(c2)OCCO3)CCCC1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is RBPMQKCHXICFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c23-20(26-8-10-27(11-9-26)21-24-7-14-30-21)25-16-22(5-1-2-6-22)17-3-4-18-19(15-17)29-13-12-28-18/h3-4,7,14-15H,1-2,5-6,8-13,16H2,(H2,23,25).
What are the key properties of N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 427.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111037682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).