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

C18H24N6OS — CID 111048544

IUPAC4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C18H24N6OS/c1-2-20-16(25)15-5-3-14(4-6-15)13-22-17(19)23-8-10-24(11-9-23)18-21-7-12-26-18/h3-7,12H,2,8-11,13H2,1H3,(H2,19,22)(H,20,25)
InChIKeyBFZZKANNHKWOLD-UHFFFAOYSA-N
MW372.50 g/mol
LogP1.53
Rot. Bonds5

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

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 111048544) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID111048544
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C18H24N6OS/c1-2-20-16(25)15-5-3-14(4-6-15)13-22-17(19)23-8-10-24(11-9-23)18-21-7-12-26-18/h3-7,12H,2,8-11,13H2,1H3,(H2,19,22)(H,20,25)
InChIKeyBFZZKANNHKWOLD-UHFFFAOYSA-N
XLogP1.53
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-butylbenzamide
CID 111070846
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111083767
3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058866
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111024568
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150
5-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]furan-2-carboxamide
CID 111601304

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide (CID 111048544) is 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(C/N=C(\N)N2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is BFZZKANNHKWOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-2-20-16(25)15-5-3-14(4-6-15)13-22-17(19)23-8-10-24(11-9-23)18-21-7-12-26-18/h3-7,12H,2,8-11,13H2,1H3,(H2,19,22)(H,20,25).
What are the key properties of 4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide?
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 372.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-ethylbenzamide is sourced from PubChem (CID 111048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).