2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide

C25H27FN2OS — CID 91530863

IUPAC2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCC1CCC(=Cc2nccs2)CCC1C1C=CC(NC(=O)c2ccccc2F)=CC1
InChIInChI=1S/C25H27FN2OS/c1-17-6-7-18(16-24-27-14-15-30-24)8-13-21(17)19-9-11-20(12-10-19)28-25(29)22-4-2-3-5-23(22)26/h2-5,9,11-12,14-17,19,21H,6-8,10,13H2,1H3,(H,28,29)
InChIKeyLDRFVVPDCCAVSG-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.38
Rot. Bonds4

About 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide

2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide (PubChem CID 91530863) has the molecular formula C25H27FN2OS and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide
PubChem CID91530863
Molecular FormulaC25H27FN2OS
Molecular Weight422.57 g/mol
Exact Mass422.18
IUPAC Name2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCC1CCC(=Cc2nccs2)CCC1C1C=CC(NC(=O)c2ccccc2F)=CC1
InChIInChI=1S/C25H27FN2OS/c1-17-6-7-18(16-24-27-14-15-30-24)8-13-21(17)19-9-11-20(12-10-19)28-25(29)22-4-2-3-5-23(22)26/h2-5,9,11-12,14-17,19,21H,6-8,10,13H2,1H3,(H,28,29)
InChIKeyLDRFVVPDCCAVSG-UHFFFAOYSA-N
XLogP6.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide (CID 91530863) is 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide is CC1CCC(=Cc2nccs2)CCC1C1C=CC(NC(=O)c2ccccc2F)=CC1.
What is the InChIKey of 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide?
The InChIKey is LDRFVVPDCCAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2OS/c1-17-6-7-18(16-24-27-14-15-30-24)8-13-21(17)19-9-11-20(12-10-19)28-25(29)22-4-2-3-5-23(22)26/h2-5,9,11-12,14-17,19,21H,6-8,10,13H2,1H3,(H,28,29).
What are the key properties of 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide?
2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide has a molecular weight of 422.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-ylmethylidene)cycloheptyl]cyclohexa-1,5-dien-1-yl]benzamide is sourced from PubChem (CID 91530863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).