2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide

C21H21N5O2S2 — CID 38166006

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2SCc2c(C)noc2C)sc1-c1nccn1C
InChIInChI=1S/C21H21N5O2S2/c1-12-16(14(3)28-25-12)11-29-17-8-6-5-7-15(17)20(27)24-21-23-13(2)18(30-21)19-22-9-10-26(19)4/h5-10H,11H2,1-4H3,(H,23,24,27)
InChIKeyINCLEGUOFFJVHX-UHFFFAOYSA-N
MW439.57 g/mol
LogP5.00
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 38166006) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID38166006
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2SCc2c(C)noc2C)sc1-c1nccn1C
InChIInChI=1S/C21H21N5O2S2/c1-12-16(14(3)28-25-12)11-29-17-8-6-5-7-15(17)20(27)24-21-23-13(2)18(30-21)19-22-9-10-26(19)4/h5-10H,11H2,1-4H3,(H,23,24,27)
InChIKeyINCLEGUOFFJVHX-UHFFFAOYSA-N
XLogP5.00
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide (CID 38166006) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2SCc2c(C)noc2C)sc1-c1nccn1C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is INCLEGUOFFJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-12-16(14(3)28-25-12)11-29-17-8-6-5-7-15(17)20(27)24-21-23-13(2)18(30-21)19-22-9-10-26(19)4/h5-10H,11H2,1-4H3,(H,23,24,27).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 439.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 38166006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).