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

C23H29Cl3N4O3S2 — CID 23130878

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.Cl.Cl
InChIInChI=1S/C23H27ClN4O3S2.2ClH/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21;;/h3-6,13-14,16H,7-12,15H2,1-2H3;2*1H/b25-23-;;
InChIKeyRMXOIGJMSKUXEC-QBGKJMIASA-N
MW580.00 g/mol
LogP3.78
Rot. Bonds6

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

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 23130878) has the molecular formula C23H29Cl3N4O3S2 and a molecular weight of 580.00 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID23130878
Molecular FormulaC23H29Cl3N4O3S2
Molecular Weight580.00 g/mol
Exact Mass578.07
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.Cl.Cl
InChIInChI=1S/C23H27ClN4O3S2.2ClH/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21;;/h3-6,13-14,16H,7-12,15H2,1-2H3;2*1H/b25-23-;;
InChIKeyRMXOIGJMSKUXEC-QBGKJMIASA-N
XLogP3.78
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.00
LogP ≤ 53.78
H-Bond Donors ≤ 50
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-[(3-methyl-2-methylimino-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-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 23130878) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-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-[(3-methyl-2-methylimino-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-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is C/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.Cl.Cl.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is RMXOIGJMSKUXEC-QBGKJMIASA-N. The full InChI is InChI=1S/C23H27ClN4O3S2.2ClH/c1-25-23-26(2)20(16-32-23)15-27-8-10-28(11-9-27)22(29)7-12-33(30,31)21-6-4-17-13-19(24)5-3-18(17)14-21;;/h3-6,13-14,16H,7-12,15H2,1-2H3;2*1H/b25-23-;;.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 580.00 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 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-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 23130878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).