1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one

C25H29ClN3O4S2+ — CID 23130893

IUPAC1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
SMILESC/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(C)=O)n1C
InChIInChI=1S/C25H29ClN3O4S2/c1-17(30)23-24(34-25(27-2)28(23)3)29(12-5-4-6-13-29)22(31)11-14-35(32,33)21-10-8-18-15-20(26)9-7-19(18)16-21/h7-10,15-16H,4-6,11-14H2,1-3H3/q+1/b27-25+
InChIKeyHBRFAOJNWYIPLL-IMVLJIQESA-N
MW535.11 g/mol
LogP4.51
Rot. Bonds6

About 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one

1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one (PubChem CID 23130893) has the molecular formula C25H29ClN3O4S2+ and a molecular weight of 535.11 g/mol. Its IUPAC name is 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
PubChem CID23130893
Molecular FormulaC25H29ClN3O4S2+
Molecular Weight535.11 g/mol
Exact Mass534.13
IUPAC Name1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
SMILESC/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(C)=O)n1C
InChIInChI=1S/C25H29ClN3O4S2/c1-17(30)23-24(34-25(27-2)28(23)3)29(12-5-4-6-13-29)22(31)11-14-35(32,33)21-10-8-18-15-20(26)9-7-19(18)16-21/h7-10,15-16H,4-6,11-14H2,1-3H3/q+1/b27-25+
InChIKeyHBRFAOJNWYIPLL-IMVLJIQESA-N
XLogP4.51
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.11
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The IUPAC name of 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one (CID 23130893) is 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The canonical SMILES for 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one is C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(C)=O)n1C.
What is the InChIKey of 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The InChIKey is HBRFAOJNWYIPLL-IMVLJIQESA-N. The full InChI is InChI=1S/C25H29ClN3O4S2/c1-17(30)23-24(34-25(27-2)28(23)3)29(12-5-4-6-13-29)22(31)11-14-35(32,33)21-10-8-18-15-20(26)9-7-19(18)16-21/h7-10,15-16H,4-6,11-14H2,1-3H3/q+1/b27-25+.
What are the key properties of 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one has a molecular weight of 535.11 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one is sourced from PubChem (CID 23130893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).