actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide

C23H28Ac2ClN5S-2 — CID 158755114

IUPACactinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
SMILES[Ac].[Ac].[NH-]Cc1ccc(CCl)cc1.[NH-]Cc1ccc(CN2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C15H19N4S.C8H9ClN.2Ac/c16-11-13-1-3-14(4-2-13)12-18-6-8-19(9-7-18)15-17-5-10-20-15;9-5-7-1-3-8(6-10)4-2-7;;/h1-5,10,16H,6-9,11-12H2;1-4,10H,5-6H2;;/q2*-1;;
InChIKeyKDLMINQVCJKQFL-UHFFFAOYSA-N
MW896.03 g/mol
LogP6.00
Rot. Bonds6

About actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide

actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide (PubChem CID 158755114) has the molecular formula C23H28Ac2ClN5S-2 and a molecular weight of 896.03 g/mol. Its IUPAC name is actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide.

Molecular Properties

Compound Nameactinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
PubChem CID158755114
Molecular FormulaC23H28Ac2ClN5S-2
Molecular Weight896.03 g/mol
Exact Mass895.23
IUPAC Nameactinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
SMILES[Ac].[Ac].[NH-]Cc1ccc(CCl)cc1.[NH-]Cc1ccc(CN2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C15H19N4S.C8H9ClN.2Ac/c16-11-13-1-3-14(4-2-13)12-18-6-8-19(9-7-18)15-17-5-10-20-15;9-5-7-1-3-8(6-10)4-2-7;;/h1-5,10,16H,6-9,11-12H2;1-4,10H,5-6H2;;/q2*-1;;
InChIKeyKDLMINQVCJKQFL-UHFFFAOYSA-N
XLogP6.00
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.03
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methanamine
CID 62425656
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1,3-thiazole
CID 78805879
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471387
6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3λ6-benzoxathiole 3,3-dioxide
CID 70575583
[6-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]methanamine
CID 106905543
[5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62423654
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107347197
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111087150
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-1,3-thiazole
CID 134001056
2-[4-[6-(chloromethyl)pyridazin-3-yl]piperazin-1-yl]-1,3-thiazole
CID 61256786

Frequently Asked Questions

What is the IUPAC name of actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide?
The IUPAC name of actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide (CID 158755114) is actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide.
What is the SMILES notation for actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide?
The canonical SMILES for actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide is [Ac].[Ac].[NH-]Cc1ccc(CCl)cc1.[NH-]Cc1ccc(CN2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide?
The InChIKey is KDLMINQVCJKQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N4S.C8H9ClN.2Ac/c16-11-13-1-3-14(4-2-13)12-18-6-8-19(9-7-18)15-17-5-10-20-15;9-5-7-1-3-8(6-10)4-2-7;;/h1-5,10,16H,6-9,11-12H2;1-4,10H,5-6H2;;/q2*-1;;.
What are the key properties of actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide?
actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide has a molecular weight of 896.03 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide is sourced from PubChem (CID 158755114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).