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

C28H28N4O5S2 — CID 77105090

IUPAC3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCOCC3)cs2)c1
InChIInChI=1S/C28H28N4O5S2/c1-19-4-3-9-29-26(19)20-14-21(16-24(15-20)37-23-5-7-25(8-6-23)39(2,34)35)27(33)31-28-30-22(18-38-28)17-32-10-12-36-13-11-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,30,31,33)
InChIKeyUUCGNUHYQJOYNN-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.79
Rot. Bonds8

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

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 77105090) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID77105090
Molecular FormulaC28H28N4O5S2
Molecular Weight564.69 g/mol
Exact Mass564.15
IUPAC Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCOCC3)cs2)c1
InChIInChI=1S/C28H28N4O5S2/c1-19-4-3-9-29-26(19)20-14-21(16-24(15-20)37-23-5-7-25(8-6-23)39(2,34)35)27(33)31-28-30-22(18-38-28)17-32-10-12-36-13-11-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,30,31,33)
InChIKeyUUCGNUHYQJOYNN-UHFFFAOYSA-N
XLogP4.79
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 77105090) is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCOCC3)cs2)c1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is UUCGNUHYQJOYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-19-4-3-9-29-26(19)20-14-21(16-24(15-20)37-23-5-7-25(8-6-23)39(2,34)35)27(33)31-28-30-22(18-38-28)17-32-10-12-36-13-11-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,30,31,33).
What are the key properties of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 564.69 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 77105090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).