3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 23130926) has the molecular formula C24H29ClN4O4S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name	3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID	23130926
Molecular Formula	C24H29ClN4O4S2
Molecular Weight	537.11 g/mol
Exact Mass	536.13
IUPAC Name	3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILES	C/N=c1\sc(CO)c(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChI	InChI=1S/C24H29ClN4O4S2/c1-26-24-27(2)21(22(16-30)34-24)15-28-8-10-29(11-9-28)23(31)7-12-35(32,33)20-6-4-17-13-19(25)5-3-18(17)14-20/h3-6,13-14,30H,7-12,15-16H2,1-2H3/b26-24-
InChIKey	NKQSICGHIUVESR-LCUIJRPUSA-N
XLogP	2.42
TPSA	95.21 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one (CID 23130926) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one is C/N=c1\sc(CO)c(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.

What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is NKQSICGHIUVESR-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2/c1-26-24-27(2)21(22(16-30)34-24)15-28-8-10-29(11-9-28)23(31)7-12-35(32,33)20-6-4-17-13-19(25)5-3-18(17)14-20/h3-6,13-14,30H,7-12,15-16H2,1-2H3/b26-24-.

What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 537.11 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[5-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 23130926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).