3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C25H26N4O3S2 — CID 10195836

IUPAC3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCC1CN(Cc2ccc3cc(-c4csc(CS(=O)(=O)c5ccccc5)n4)c(=O)[nH]c3c2)CCN1
InChIInChI=1S/C25H26N4O3S2/c1-17-13-29(10-9-26-17)14-18-7-8-19-12-21(25(30)28-22(19)11-18)23-15-33-24(27-23)16-34(31,32)20-5-3-2-4-6-20/h2-8,11-12,15,17,26H,9-10,13-14,16H2,1H3,(H,28,30)
InChIKeyOEBYSRIKBGDIPP-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.42
Rot. Bonds6

About 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 10195836) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID10195836
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCC1CN(Cc2ccc3cc(-c4csc(CS(=O)(=O)c5ccccc5)n4)c(=O)[nH]c3c2)CCN1
InChIInChI=1S/C25H26N4O3S2/c1-17-13-29(10-9-26-17)14-18-7-8-19-12-21(25(30)28-22(19)11-18)23-15-33-24(27-23)16-34(31,32)20-5-3-2-4-6-20/h2-8,11-12,15,17,26H,9-10,13-14,16H2,1H3,(H,28,30)
InChIKeyOEBYSRIKBGDIPP-UHFFFAOYSA-N
XLogP3.42
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 10195836) is 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CC1CN(Cc2ccc3cc(-c4csc(CS(=O)(=O)c5ccccc5)n4)c(=O)[nH]c3c2)CCN1.
What is the InChIKey of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is OEBYSRIKBGDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-17-13-29(10-9-26-17)14-18-7-8-19-12-21(25(30)28-22(19)11-18)23-15-33-24(27-23)16-34(31,32)20-5-3-2-4-6-20/h2-8,11-12,15,17,26H,9-10,13-14,16H2,1H3,(H,28,30).
What are the key properties of 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 494.64 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonylmethyl)-1,3-thiazol-4-yl]-7-[(3-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 10195836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).