N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C18H28N8S — CID 111093789

IUPACN'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H28N8S/c19-17(24-10-12-25(13-11-24)18-21-8-14-27-18)20-7-4-6-16-23-22-15-5-2-1-3-9-26(15)16/h8,14H,1-7,9-13H2,(H2,19,20)
InChIKeyGIFZOMAXQCUBRL-UHFFFAOYSA-N
MW388.55 g/mol
LogP1.53
Rot. Bonds5

About N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111093789) has the molecular formula C18H28N8S and a molecular weight of 388.55 g/mol. Its IUPAC name is N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111093789
Molecular FormulaC18H28N8S
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC NameN'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H28N8S/c19-17(24-10-12-25(13-11-24)18-21-8-14-27-18)20-7-4-6-16-23-22-15-5-2-1-3-9-26(15)16/h8,14H,1-7,9-13H2,(H2,19,20)
InChIKeyGIFZOMAXQCUBRL-UHFFFAOYSA-N
XLogP1.53
TPSA88.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023136
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554
N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111098540
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
4-pyrimidin-2-yl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 119119600
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271

Frequently Asked Questions

What is the IUPAC name of N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111093789) is N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is GIFZOMAXQCUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8S/c19-17(24-10-12-25(13-11-24)18-21-8-14-27-18)20-7-4-6-16-23-22-15-5-2-1-3-9-26(15)16/h8,14H,1-7,9-13H2,(H2,19,20).
What are the key properties of N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 388.55 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111093789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).