3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide

C25H28N4O7S2 — CID 126537954

IUPAC3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCN(S(C)(=O)=O)CC4)c(OC)c3)n2)cc1
InChIInChI=1S/C25H28N4O7S2/c1-34-19-7-4-17(5-8-19)20-16-37-25(26-20)27-24(31)18-6-9-21(22(14-18)35-2)36-15-23(30)28-10-12-29(13-11-28)38(3,32)33/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,27,31)
InChIKeyXNLSRNNJHFVYGF-UHFFFAOYSA-N
MW560.65 g/mol
LogP2.56
Rot. Bonds9

About 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide

3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide (PubChem CID 126537954) has the molecular formula C25H28N4O7S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide
PubChem CID126537954
Molecular FormulaC25H28N4O7S2
Molecular Weight560.65 g/mol
Exact Mass560.14
IUPAC Name3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCN(S(C)(=O)=O)CC4)c(OC)c3)n2)cc1
InChIInChI=1S/C25H28N4O7S2/c1-34-19-7-4-17(5-8-19)20-16-37-25(26-20)27-24(31)18-6-9-21(22(14-18)35-2)36-15-23(30)28-10-12-29(13-11-28)38(3,32)33/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,27,31)
InChIKeyXNLSRNNJHFVYGF-UHFFFAOYSA-N
XLogP2.56
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 126537956
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
methyl 5-[2-methoxy-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]-4-oxopentanoate
CID 153156092
4-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 126507920
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-oxo-4-phenylbutoxy)benzamide
CID 161354696
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 4785270
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16802872
4-ethoxy-3-methoxy-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 18285465
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
3-(4-methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 139050491

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The IUPAC name of 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide (CID 126537954) is 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The canonical SMILES for 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide is COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCN(S(C)(=O)=O)CC4)c(OC)c3)n2)cc1.
What is the InChIKey of 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The InChIKey is XNLSRNNJHFVYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S2/c1-34-19-7-4-17(5-8-19)20-16-37-25(26-20)27-24(31)18-6-9-21(22(14-18)35-2)36-15-23(30)28-10-12-29(13-11-28)38(3,32)33/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,27,31).
What are the key properties of 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide?
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide has a molecular weight of 560.65 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzamide is sourced from PubChem (CID 126537954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).