N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H32IN5OS — CID 111823278

IUPACN'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCOC1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCCCC1.I
InChIInChI=1S/C18H31N5OS.HI/c1-2-13-24-18(6-4-3-5-7-18)15-21-16(19)22-9-11-23(12-10-22)17-20-8-14-25-17;/h8,14H,2-7,9-13,15H2,1H3,(H2,19,21);1H
InChIKeyTYFWUDPMAQVVKO-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.33
Rot. Bonds6

About N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111823278) has the molecular formula C18H32IN5OS and a molecular weight of 493.46 g/mol. Its IUPAC name is N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111823278
Molecular FormulaC18H32IN5OS
Molecular Weight493.46 g/mol
Exact Mass493.14
IUPAC NameN'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCOC1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCCCC1.I
InChIInChI=1S/C18H31N5OS.HI/c1-2-13-24-18(6-4-3-5-7-18)15-21-16(19)22-9-11-23(12-10-22)17-20-8-14-25-17;/h8,14H,2-7,9-13,15H2,1H3,(H2,19,21);1H
InChIKeyTYFWUDPMAQVVKO-UHFFFAOYSA-N
XLogP3.33
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.33
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-piperidin-1-ylcyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027257
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079001
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026582
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111084304
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150

Frequently Asked Questions

What is the IUPAC name of N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111823278) is N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCCOC1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCCCC1.I.
What is the InChIKey of N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is TYFWUDPMAQVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS.HI/c1-2-13-24-18(6-4-3-5-7-18)15-21-16(19)22-9-11-23(12-10-22)17-20-8-14-25-17;/h8,14H,2-7,9-13,15H2,1H3,(H2,19,21);1H.
What are the key properties of N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111823278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).