3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

C22H27Cl3N4O3S2 — CID 23130871

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.[H]/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C22H25ClN4O3S2.2ClH/c1-25-19(15-31-22(25)24)14-26-7-9-27(10-8-26)21(28)6-11-32(29,30)20-5-3-16-12-18(23)4-2-17(16)13-20;;/h2-5,12-13,15,24H,6-11,14H2,1H3;2*1H/b24-22-;;
InChIKeyZAJUYTACAPTMAI-PYMCRZDISA-N
MW565.98 g/mol
LogP3.72
Rot. Bonds6

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 23130871) has the molecular formula C22H27Cl3N4O3S2 and a molecular weight of 565.98 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID23130871
Molecular FormulaC22H27Cl3N4O3S2
Molecular Weight565.98 g/mol
Exact Mass564.06
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.[H]/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C22H25ClN4O3S2.2ClH/c1-25-19(15-31-22(25)24)14-26-7-9-27(10-8-26)21(28)6-11-32(29,30)20-5-3-16-12-18(23)4-2-17(16)13-20;;/h2-5,12-13,15,24H,6-11,14H2,1H3;2*1H/b24-22-;;
InChIKeyZAJUYTACAPTMAI-PYMCRZDISA-N
XLogP3.72
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.98
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 23130871) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.[H]/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is ZAJUYTACAPTMAI-PYMCRZDISA-N. The full InChI is InChI=1S/C22H25ClN4O3S2.2ClH/c1-25-19(15-31-22(25)24)14-26-7-9-27(10-8-26)21(28)6-11-32(29,30)20-5-3-16-12-18(23)4-2-17(16)13-20;;/h2-5,12-13,15,24H,6-11,14H2,1H3;2*1H/b24-22-;;.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 565.98 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 23130871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).