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

C28H28N4O4S2 — CID 77107873

IUPAC3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCCC3)cs2)c1
InChIInChI=1S/C28H28N4O4S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)36-23-7-9-25(10-8-23)38(2,34)35)27(33)31-28-30-22(18-37-28)17-32-12-3-4-13-32/h5-11,14-16,18H,3-4,12-13,17H2,1-2H3,(H,30,31,33)
InChIKeyLEZQJYGIERCCRS-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.56
Rot. Bonds8

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

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 77107873) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID77107873
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCCC3)cs2)c1
InChIInChI=1S/C28H28N4O4S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)36-23-7-9-25(10-8-23)38(2,34)35)27(33)31-28-30-22(18-37-28)17-32-12-3-4-13-32/h5-11,14-16,18H,3-4,12-13,17H2,1-2H3,(H,30,31,33)
InChIKeyLEZQJYGIERCCRS-UHFFFAOYSA-N
XLogP5.56
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 142720300
N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
CID 90655314
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 142720288
N-[4-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
CID 142720319
[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 142720255
[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 142720269
[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 142720313
2-methyl-5-methylsulfonyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182384
N-(1-acetamidopyrazol-3-yl)-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
CID 77107473
4-[(2-methylphenyl)sulfamoyl]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 26129310
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 159950539
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 77107873) is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCCC3)cs2)c1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is LEZQJYGIERCCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-19-6-5-11-29-26(19)20-14-21(16-24(15-20)36-23-7-9-25(10-8-23)38(2,34)35)27(33)31-28-30-22(18-37-28)17-32-12-3-4-13-32/h5-11,14-16,18H,3-4,12-13,17H2,1-2H3,(H,30,31,33).
What are the key properties of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide?
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 548.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 77107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).