1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C27H26FN5O4S — CID 12002328

IUPAC1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)Nc2ccon2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C27H26FN5O4S/c1-15-19(12-17(13-21(15)28)24(35)31-22-7-9-37-33-22)18-6-5-16(23(34)30-14-27(2,3)4)11-20(18)25(36)32-26-29-8-10-38-26/h5-13H,14H2,1-4H3,(H,30,34)(H,29,32,36)(H,31,33,35)
InChIKeyHIOHUVUXMFGYBT-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.53
Rot. Bonds7

About 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002328) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID12002328
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)Nc2ccon2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
InChIInChI=1S/C27H26FN5O4S/c1-15-19(12-17(13-21(15)28)24(35)31-22-7-9-37-33-22)18-6-5-16(23(34)30-14-27(2,3)4)11-20(18)25(36)32-26-29-8-10-38-26/h5-13H,14H2,1-4H3,(H,30,34)(H,29,32,36)(H,31,33,35)
InChIKeyHIOHUVUXMFGYBT-UHFFFAOYSA-N
XLogP5.53
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002328) is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)Nc2ccon2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is HIOHUVUXMFGYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-15-19(12-17(13-21(15)28)24(35)31-22-7-9-37-33-22)18-6-5-16(23(34)30-14-27(2,3)4)11-20(18)25(36)32-26-29-8-10-38-26/h5-13H,14H2,1-4H3,(H,30,34)(H,29,32,36)(H,31,33,35).
What are the key properties of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 535.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).