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

C16H30IN7S — CID 111071081

IUPACN'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCN1CCCN(CC/N=C(\N)N2CCN(c3nccs3)CC2)CC1.I
InChIInChI=1S/C16H29N7S.HI/c1-20-5-2-6-21(9-8-20)7-3-18-15(17)22-10-12-23(13-11-22)16-19-4-14-24-16;/h4,14H,2-3,5-13H2,1H3,(H2,17,18);1H
InChIKeyRCYXRVVDGYXOER-UHFFFAOYSA-N
MW479.44 g/mol
LogP0.84
Rot. Bonds4

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

N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111071081) has the molecular formula C16H30IN7S and a molecular weight of 479.44 g/mol. Its IUPAC name is N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111071081
Molecular FormulaC16H30IN7S
Molecular Weight479.44 g/mol
Exact Mass479.13
IUPAC NameN'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCN1CCCN(CC/N=C(\N)N2CCN(c3nccs3)CC2)CC1.I
InChIInChI=1S/C16H29N7S.HI/c1-20-5-2-6-21(9-8-20)7-3-18-15(17)22-10-12-23(13-11-22)16-19-4-14-24-16;/h4,14H,2-3,5-13H2,1H3,(H2,17,18);1H
InChIKeyRCYXRVVDGYXOER-UHFFFAOYSA-N
XLogP0.84
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 50.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111056721
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111059099
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111090444
N'-(2-imidazol-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111030810
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111071067
N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111089545

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111071081) is N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CN1CCCN(CC/N=C(\N)N2CCN(c3nccs3)CC2)CC1.I.
What is the InChIKey of N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RCYXRVVDGYXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7S.HI/c1-20-5-2-6-21(9-8-20)7-3-18-15(17)22-10-12-23(13-11-22)16-19-4-14-24-16;/h4,14H,2-3,5-13H2,1H3,(H2,17,18);1H.
What are the key properties of N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 479.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111071081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).