methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate

C14H23N5O2S — CID 111086175

IUPACmethyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCOC(=O)CCCC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H23N5O2S/c1-21-12(20)4-2-3-5-16-13(15)18-7-9-19(10-8-18)14-17-6-11-22-14/h6,11H,2-5,7-10H2,1H3,(H2,15,16)
InChIKeyQDVSWUSIGJDRMU-UHFFFAOYSA-N
MW325.44 g/mol
LogP0.92
Rot. Bonds6

About methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate

methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate (PubChem CID 111086175) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
PubChem CID111086175
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Namemethyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCOC(=O)CCCC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H23N5O2S/c1-21-12(20)4-2-3-5-16-13(15)18-7-9-19(10-8-18)14-17-6-11-22-14/h6,11H,2-5,7-10H2,1H3,(H2,15,16)
InChIKeyQDVSWUSIGJDRMU-UHFFFAOYSA-N
XLogP0.92
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
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'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068258
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate (CID 111086175) is methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate is COC(=O)CCCC/N=C(\N)N1CCN(c2nccs2)CC1.
What is the InChIKey of methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate?
The InChIKey is QDVSWUSIGJDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-21-12(20)4-2-3-5-16-13(15)18-7-9-19(10-8-18)14-17-6-11-22-14/h6,11H,2-5,7-10H2,1H3,(H2,15,16).
What are the key properties of methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate?
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate has a molecular weight of 325.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate is sourced from PubChem (CID 111086175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).