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

C17H23IN6OS — CID 111058866

IUPAC3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCNC(=O)c1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C17H22N6OS.HI/c1-19-15(24)14-4-2-3-13(11-14)12-21-16(18)22-6-8-23(9-7-22)17-20-5-10-25-17;/h2-5,10-11H,6-9,12H2,1H3,(H2,18,21)(H,19,24);1H
InChIKeyMGEKBKUGEDHWMI-UHFFFAOYSA-N
MW486.38 g/mol
LogP1.76
Rot. Bonds4

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

3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111058866) has the molecular formula C17H23IN6OS and a molecular weight of 486.38 g/mol. Its IUPAC name is 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111058866
Molecular FormulaC17H23IN6OS
Molecular Weight486.38 g/mol
Exact Mass486.07
IUPAC Name3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCNC(=O)c1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
InChIInChI=1S/C17H22N6OS.HI/c1-19-15(24)14-4-2-3-13(11-14)12-21-16(18)22-6-8-23(9-7-22)17-20-5-10-25-17;/h2-5,10-11H,6-9,12H2,1H3,(H2,18,21)(H,19,24);1H
InChIKeyMGEKBKUGEDHWMI-UHFFFAOYSA-N
XLogP1.76
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 51.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051107
N'-[(3-cyanophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111052269
N-[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077709
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
CID 111048544
N'-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087198
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051563
N'-[(2-methylsulfanyl-4-pyridinyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75471225
5-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]furan-2-carboxamide
CID 111601304
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093926

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111058866) is 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CNC(=O)c1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I.
What is the InChIKey of 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is MGEKBKUGEDHWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS.HI/c1-19-15(24)14-4-2-3-13(11-14)12-21-16(18)22-6-8-23(9-7-22)17-20-5-10-25-17;/h2-5,10-11H,6-9,12H2,1H3,(H2,18,21)(H,19,24);1H.
What are the key properties of 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 486.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111058866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).