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

C15H24N6O2S — CID 111069180

IUPAC4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCOCC1
InChIInChI=1S/C15H24N6O2S/c16-12(22)15(1-8-23-9-2-15)11-19-13(17)20-4-6-21(7-5-20)14-18-3-10-24-14/h3,10H,1-2,4-9,11H2,(H2,16,22)(H2,17,19)
InChIKeyXNKSZVZQIQFTQO-UHFFFAOYSA-N
MW352.46 g/mol
LogP-0.14
Rot. Bonds4

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

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide (PubChem CID 111069180) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
PubChem CID111069180
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Name4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCOCC1
InChIInChI=1S/C15H24N6O2S/c16-12(22)15(1-8-23-9-2-15)11-19-13(17)20-4-6-21(7-5-20)14-18-3-10-24-14/h3,10H,1-2,4-9,11H2,(H2,16,22)(H2,17,19)
InChIKeyXNKSZVZQIQFTQO-UHFFFAOYSA-N
XLogP-0.14
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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
4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069176
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(1-piperidin-1-ylcyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111027257
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111037682
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
5-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]furan-2-carboxamide
CID 111601304
N'-[(1-propoxycyclohexyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111823278
N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111027061
3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068258
N'-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111041544
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide (CID 111069180) is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide is NC(=O)C1(C/N=C(\N)N2CCN(c3nccs3)CC2)CCOCC1.
What is the InChIKey of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
The InChIKey is XNKSZVZQIQFTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2S/c16-12(22)15(1-8-23-9-2-15)11-19-13(17)20-4-6-21(7-5-20)14-18-3-10-24-14/h3,10H,1-2,4-9,11H2,(H2,16,22)(H2,17,19).
What are the key properties of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide?
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide has a molecular weight of 352.46 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 111069180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).