N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

C28H30N4O5S2 — CID 77105092

IUPACN-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCCN(C)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C28H30N4O5S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)31-28-30-22(18-38-28)17-32(2)12-13-36-3/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,31,33)
InChIKeyVOJUARBVNLARHP-UHFFFAOYSA-N
MW566.71 g/mol
LogP5.04
Rot. Bonds11

About N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 77105092) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID77105092
Molecular FormulaC28H30N4O5S2
Molecular Weight566.71 g/mol
Exact Mass566.17
IUPAC NameN-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCCN(C)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIInChI=1S/C28H30N4O5S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)31-28-30-22(18-38-28)17-32(2)12-13-36-3/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,31,33)
InChIKeyVOJUARBVNLARHP-UHFFFAOYSA-N
XLogP5.04
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (CID 77105092) is N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is COCCN(C)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.
What is the InChIKey of N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is VOJUARBVNLARHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)31-28-30-22(18-38-28)17-32(2)12-13-36-3/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,31,33).
What are the key properties of N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?
N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 566.71 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 77105092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).